The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4OC(=O)C)(C)CC2)C</smiles> <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4OC(=O)C)(C)CC2)C</smiles> is Heptemerone B. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCO)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O</smiles> <smiles>O=C1C(C(C=2NC(=C(C21)C)CC=3NC(=C(C3CCO)C)C=O)C=4NC(=C(C4CCC(O)=O)C)CC5NC(=O)C(=C5C)C=C)C(O)=O</smiles> is Brassica napus non-fluorescent chlorophyll catabolite 3. It is also related to or classified as tetrapyrrole  .


The molecule <smiles>[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> <smiles>[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> is (+)-folicanthine. Its functional parent is (+)-chimonanthine . It is also related to or classified as folicanthine  .


The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has the role of mouse metabolite . Its functional parent is icosa-5,8,11,13-tetraenoic acid . It is a conjugate acid of (5Z,8Z,11Z,13E)-15-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)OC</smiles> <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)O[C@@]7([C@](C5NC4=C1)([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)C)OC</smiles> is Rhizovarin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NN=C3C(NC4=C3C=CC=C4)=N2</smiles> <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NN=C3C(NC4=C3C=CC=C4)=N2</smiles> is dCeMM2 (Compound 2) is a glue degrader. dCeMM2 induces ubiquitination and degradation of cyclin K by prompting an interaction of CDK12-cyclin K with a CRL4B ligase complex[1]. It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. Its functional parent is 6-thio-beta-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O=C1C=CO[C@@]2([C@]1([C@@H]3C(=C[C@@H](CO)C[C@@H]3O)C=C2)C)C</smiles> <smiles>O=C1C=CO[C@@]2([C@]1([C@@H]3C(=C[C@@H](CO)C[C@@H]3O)C=C2)C)C</smiles> is Peniciversiol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has the role of sweetening agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as maltooligosaccharide , glycosylglucose .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is 8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N#CC1=CC=CC=C1C#N</smiles> <smiles>N#CC1=CC=CC=C1C#N</smiles> is A dinitrile that is benzene which is substituted by cyano groups at positions 1 and 2.  It is also related to or classified as dinitrile  . It is also related to or classified as benzenes .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O)O)OCCN</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O)O)O)OCCN</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3). It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside that is  quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as malonate ester , monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=C(C=C5[C@H]24)[C@H]6C=CC7=CC=C(N7[C@@H]6C)C)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=C(C=C5[C@H]24)[C@H]6C=CC7=CC=C(N7[C@@H]6C)C)C)C)[C@@H](O)C</smiles> is Curindolizine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O</smiles> <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O</smiles> is (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. Its functional parent is serotonin . It is also related to or classified as carboxamide  . It is also related to or classified as hydroxyindoles .


The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O</smiles> <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate . It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCC=C</smiles> <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCC=C</smiles> is Chrysotrione A. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O</smiles> is A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the 2-O-sulfo derivative of alpha,alpha-trehalose. Its functional parent is alpha,alpha-trehalose . It is a conjugate acid of alpha,alpha-trehalose-2-sulfate(1-) . It is also related to or classified as trehalose sulfate .


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O</smiles> is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O</smiles> <smiles>CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O</smiles> is A cyclopentanone that is cyclopentane substituted by a 7-carboxyheptyl, (2Z)-pent-2-en-1-yl, and oxo groups at positions 1, 2, and 3, respectively. Its functional parent is octanoic acid . It is also related to or classified as Jasmonate derivatives , monounsaturated fatty acid , carbocyclic fatty acid , oxo monocarboxylic acid , cyclopentanones , oxo fatty acid .


The molecule <smiles>[C@]1([C@@]2(N(C(=C(CSC=3N(N=NN3)CCO)CO2)C(=O)[O-])C1=O)[H])(CC(=O)CSC(F)F)OC.[Na+]</smiles> <smiles>[C@]1([C@@]2(N(C(=C(CSC=3N(N=NN3)CCO)CO2)C(=O)[O-])C1=O)[H])(CC(=O)CSC(F)F)OC.[Na+]</smiles> is Flomoxef sodium. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-phenylalaninate .  It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as fatty amide .


The molecule <smiles>ClC1=C(O)C=C(O)C2=C1CC(=O)CCCC(=O)[C@H](CC[C@H](OC2=O)C)O</smiles> <smiles>ClC1=C(O)C=C(O)C2=C1CC(=O)CCCC(=O)[C@H](CC[C@H](OC2=O)C)O</smiles> is Ilyoresorcy G. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>O=CC1=C(O)C(=C(OC)C=C1CC)C</smiles> <smiles>O=CC1=C(O)C(=C(OC)C=C1CC)C</smiles> is 6-ethyl-2-hydroxy-4-methoxy-3-methylbenzaldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2</smiles> is moCo in eukaryotic sulfite oxidase. Its functional parent is Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-) . It is also related to or classified as Mo-molybdopterin cofactor , molybdopterin cofactor .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C(C)C)C2)=O</smiles> <smiles>O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C(C)C)C2)=O</smiles> is Cochleamycin B2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OP(O)(=S)OP(O)(O)=S</smiles> <smiles>OP(O)(=S)OP(O)(O)=S</smiles> is dithiodiphosphoric acid. It has the role of antiviral agent . It is also related to or classified as phosphoric acid derivative .


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). Its functional parent is palmitoleic acid . It is also related to or classified as phosphatidylethanolamine (16:1/16:1)  .


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC</smiles> <smiles>C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC</smiles> is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as cohibin .


The molecule <smiles>C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O</smiles> <smiles>C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O</smiles> is verapyrone B aglycone. It has the role of fungal metabolite . It is also related to or classified as pyranone  .


The molecule <smiles>P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@@H]([C@H]2NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO)(O)O</smiles> <smiles>P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@@H]([C@H]2NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO)(O)O</smiles> is S. salinus M19-40T lipid A. It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>Cc1ccc(C)c(c1)N=C=O</smiles> <smiles>Cc1ccc(C)c(c1)N=C=O</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has the role of hapten . It is also related to or classified as isocyanates .


The molecule <smiles>O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1</smiles> <smiles>O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1</smiles> is Retusin 8-O-arabinoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions. It is also related to or classified as ammonium salt .


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA having acetyl as its S-acetyl component. It has the role of coenzyme . It has the role of effector . It has the role of acyl donor . It has the role of fundamental metabolite . Its functional parent is coenzyme A . Its functional parent is acetic acid . It is a conjugate acid of acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-]</smiles> <smiles>C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-]</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as pyranone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O</smiles> <smiles>CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O</smiles> is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as cohibin .


The molecule <smiles>O=C1O[C@](C2=CC=CC=C2)(C(=O)OC)C=3C1=C4N(C5=C(C(C(=O)N)=CC=C5)NC4=CC3)C</smiles> <smiles>O=C1O[C@](C2=CC=CC=C2)(C(=O)OC)C=3C1=C4N(C5=C(C(C(=O)N)=CC=C5)NC4=CC3)C</smiles> is Dermacozine D. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>NC(=O)C1CCCNC1</smiles> <smiles>NC(=O)C1CCCNC1</smiles> is the amide resulting from the formal condensation of nipecotic acid with ammonia. It is also related to or classified as piperidinecarboxamide .


The molecule <smiles>[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> <smiles>[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of zinc sulfate. It is also related to or classified as hydrate , metal sulfate .


The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1</smiles> <smiles>CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is [(2R,3S,4aS,12bR)-8,10-dihydroxy-2,5,5,9-tetramethyl-7,12-dioxo-1,2,3,4,4a,12b-hexahydronaphtho[2,3-c]isochromen-3-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C</smiles> <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C</smiles> is Goyaglycoside g.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>[H]O[Sb]([O-])([O-])=O</smiles> <smiles>[H]O[Sb]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from antimonic acid. It is a conjugate acid of antimonate(3-) . It is also related to or classified as antimony oxoanion , divalent inorganic anion .


The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1</smiles> <smiles>CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](O)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is 10-dihydro-12-hydroxynaphterpin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl</smiles> <smiles>Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>NC(=O)[C@@H]1CCC[NH2+]C1</smiles> <smiles>NC(=O)[C@@H]1CCC[NH2+]C1</smiles> is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of (R)-nipecotamide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3</smiles> is 6,3',4'-Trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)OP(O)(O)=O</smiles> <smiles>CC(=O)OP(O)(O)=O</smiles> is an acyl monophosphate in which the acyl group specified is acetyl. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of acetyl phosphate(1-) . It is also related to or classified as acyl monophosphate  .


The molecule <smiles>[H][Cl+][H]</smiles> <smiles>[H][Cl+][H]</smiles> is chloronium. It is a conjugate acid of hydrogen chloride . It is also related to or classified as onium cation .


The molecule <smiles>CC(O)C(C)O</smiles> <smiles>CC(O)C(C)O</smiles> is A butanediol in which hydroxylation is at C-2 and C-3. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as butanediol  .


The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1</smiles> <smiles>CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O</smiles> is Atalaphylline. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC3=CNC=N3)CCCNC(=N)N)CO)CCSC)CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O)O</smiles> is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide.


The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O</smiles> <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CNC[C@@H]1OCCC2=C1SC=C2</smiles> <smiles>CNC[C@@H]1OCCC2=C1SC=C2</smiles> is A member of the class of thienopyrans that is 4,7-dihydro-5H-thieno[2,3-c]pyran substituted by a (methylamino)methyl at position 7S. It is a trace amine-associated receptor 1 and serotonin 5-HT1A receptors agonist that has demonstrated efficacy in the treatment of patients with schizophrenia. It has the role of trace amine-associated receptor 1 agonist . It has the role of antidepressant . It has the role of psychotropic drug . It has the role of antipsychotic agent . It has the role of serotonergic agonist . It is also related to or classified as thienopyran , secondary amino compound .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O</smiles> is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CNCCCN</smiles> is the L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxyspermidine(2+). It derives from a hydride of a spermidine.


The molecule <smiles>C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> <smiles>C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,5-dien-2-yl group at position 4. It is isolated from the red alga, Chondria armata. It has the role of marine metabolite . It has the role of algal metabolite . It is a conjugate acid of isodomoate A(2-) . It is also related to or classified as tricarboxylic acid , pyrrolidinecarboxylic acid , olefinic compound , L-proline derivative .


The molecule <smiles>O=C1NC(C(=O)NC1C(C)C)CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C</smiles> <smiles>O=C1NC(C(=O)NC1C(C)C)CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C</smiles> is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group at position 5 of methyl nogalonate. The major species at pH 7.3. It is a conjugate base of a methyl nogalonate.


The molecule <smiles>OC(=O)CCCOc1ccc(Cl)cc1Cl</smiles> <smiles>OC(=O)CCCOc1ccc(Cl)cc1Cl</smiles> is A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has the role of synthetic auxin . It has the role of agrochemical . It has the role of phenoxy herbicide . It is a conjugate acid of 4-(2,4-dichlorophenoxy)butanoate .   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C</smiles> <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has the role of androgen . It has the role of mouse metabolite . It has the role of Daphnia magna metabolite . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(CC)C)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(CC)C)C</smiles> is BE-43547-B2. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has the role of vasodilator agent . It is also related to or classified as angiotensin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C</smiles> is 6''-Acetylliquiritin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1</smiles> <smiles>Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1</smiles> is 1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom. Its functional parent is 1,4-benzoquinone imine . Its functional parent is indophenol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinone imine .


The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21</smiles> <smiles>[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21</smiles> is ep-atta(4-). Its functional parent is atta(4-) . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 18-HEPE.


The molecule <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH3+]</smiles> <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>OC(/C(=C/C=C/C(C)=O)/O)=O</smiles> <smiles>OC(/C(=C/C=C/C(C)=O)/O)=O</smiles> is A 2-hydroxy-6-oxohepta-2,4-dienoic acid which has 2Z,4E configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate . It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoic acid  .


The molecule <smiles>O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> <smiles>O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> is Avenanthramide E. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .


The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1</smiles> <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1</smiles> is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . Its functional parent is candoxatrilat . Its functional parent is indan-5-ol .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoester .


The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> is Nocardiopsin A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12</smiles> <smiles>Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12</smiles> is the conjugate base of genistein 4',7-disulfate. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O</smiles> is A polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of decaprenol phosphate(2-) . It is also related to or classified as polyprenol phosphate .


The molecule <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O</smiles> <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O</smiles> is asperlicin. It has the role of Aspergillus metabolite . It is also related to or classified as organic heterotetracyclic compound , asperlicins .


The molecule <smiles>CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O</smiles> is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ether. It derives from a pioglitazone.


The molecule <smiles>OC(=CC=CC(=O)C)C([O-])=O</smiles> <smiles>OC(=CC=CC(=O)C)C([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1</smiles> <smiles>O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxylic acid with the primary amino group of 1-[2-(aminomethyl)imidazo[1,2-a]pyridin-6-yl]-N-(cyclohexylmethyl)methanamine. It is a highly potent and selective first-in-class small molecule inhibitor of METTL3 (N6-adenosine-methyltransferase 70 kDa subunit) enzyme activity and exhibits anti-leukaemic activity. It has the role of EC 2.1.1.348 (mRNA m6A methyltransferase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyridopyrimidine  . It is also related to or classified as imidazopyridine , secondary amino compound .


The molecule <smiles>ClC(Cl)=C(Cl)Cl</smiles> <smiles>ClC(Cl)=C(Cl)Cl</smiles> is A chlorocarbon that is tetrachloro substituted ethene. It has the role of nephrotoxic agent .  It is also related to or classified as chlorocarbon  . It is also related to or classified as chloroethenes .


The molecule <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1</smiles> <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1</smiles> is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 2-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , sulfuric amide .


The molecule <smiles>CSS(=O)(=O)C</smiles> is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is a conjugate acid of sophoraflavanone B(1-) . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[O-]C(/C(=C/C=C/C(C)=O)/O)=O</smiles> <smiles>[O-]C(/C(=C/C=C/C(C)=O)/O)=O</smiles> is A 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoate  .


The molecule <smiles>O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> is A bisulfonated derivative of genistin. It is a conjugate acid of genistin 4',6''-disulfate(2-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O</smiles> is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.


The molecule <smiles>P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> <smiles>P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> is N4-Acetylcytidine triphosphate. Its functional parent is N(4)-acetylcytidine . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has a role as a metabolite, an antioxidant and an antidepressant. It is a beta-D-glucosiduronic acid and a quercetin O-glycoside.


The molecule <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-]</smiles> <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-]</smiles> is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> <smiles>CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as aminopyridine , N-acylpiperazine , indolecarboxamide .


The molecule <smiles>CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1</smiles> <smiles>CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1</smiles> is A 1,3-benzoxazole substituted by 5-cyclopropyl-3-(ethylsulfonyl)pyridin-2-yl and (trifluoromethyl)sulfinyl groups at positions 2 and 5, respectively. It is also related to or classified as sulfoxide  .  It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , cyclopropanes , 1,3-benzoxazoles .


The molecule <smiles>CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).


The molecule <smiles>COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2</smiles> is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCCCC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCCCC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> is Fumonisin P3. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has a role as an antifungal agent and a plant metabolite. It is a member of oxolanes, a member of phenols, a lignan, a primary alcohol and an aromatic ether. It is an enantiomer of a (-)-lariciresinol.


The molecule <smiles>C(C(CCP(=O)(C)[O-])=O)([O-])=O</smiles> <smiles>C(C(CCP(=O)(C)[O-])=O)([O-])=O</smiles> is an organic anionic group obtained by deprotonation of the phosphinic acid and the carboxylic acid groups; major microspecies at pH 7.3. Its functional parent is glufosinate-P zwitterion(1-) . It is also related to or classified as oxo monocarboxylic acid anion , organic anionic group .


The molecule <smiles>COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.


The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> is the conjugate acid of salutaridine; major species at pH 7.3. It is a conjugate acid of salutaridine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> <smiles>Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> is A tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. Its functional parent is 1,2,4,5-tetrachlorobenzene . It is a conjugate acid of 2,3,5,6-tetrachlorobenzene-1,4-bis(olate) .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as chlorohydroquinones .


The molecule <smiles>CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N</smiles> is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.


The molecule <smiles>C(CCN)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It derives from a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion.


The molecule <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> is the conjugate base of genistin 4',6''-disulfate. Its functional parent is genistein 7-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1</smiles> <smiles>S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1</smiles> is C10-LAS (TENTATIVE). It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine . It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C</smiles> <smiles>C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C</smiles> is A benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of  acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzochromene .


The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.


The molecule <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H]</smiles> <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H]</smiles> is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has the role of pheromone . It has the role of plant metabolite . It is also related to or classified as lactol  . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>C1(=CN(C=C(C1=O)I)CC(=O)O)I</smiles> <smiles>C1(=CN(C=C(C1=O)I)CC(=O)O)I</smiles> is A 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has the role of radioopaque medium .   It is also related to or classified as organoiodine compound  . It is also related to or classified as 4-pyridones , monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O</smiles> is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> <smiles>C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> <smiles>Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> is the conjugate base of rosmarinic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.


The molecule <smiles>CCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCO</smiles> is A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has the role of insect attractant . It has the role of insecticide . It has the role of pheromone . It has the role of cosmetic . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as dodecanol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:2(1-) that is the conjugate base of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CCCC(C)(COC(N)=O)COC(=O)NC(C)C</smiles> <smiles>CCCC(C)(COC(N)=O)COC(=O)NC(C)C</smiles> is A carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol  interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has the role of muscle relaxant . It is also related to or classified as carbamate ester .


The molecule <smiles>CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> <smiles>CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is A tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of antimalarial . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12</smiles> <smiles>Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12</smiles> is A bisulfonated derivative of genistein. Its functional parent is genistein . It is a conjugate acid of genistein 4',7-disulfate(2-) . It is also related to or classified as heterocyclyl sulfate .


The molecule <smiles>C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. Its functional parent is dodecan-1-ol . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12</smiles> <smiles>[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12</smiles> is morphinan. It is also related to or classified as morphinane alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmitoyl-CoA.


The molecule <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has the role of plant metabolite . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid .


The molecule <smiles>O(CC)C(=O)C=1C=COC1</smiles> <smiles>O(CC)C(=O)C=1C=COC1</smiles> is Ethyl 3-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine .


The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2</smiles> is A penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration. It is also related to or classified as penicillanic acids .


The molecule <smiles>COc1cc(O)c2c(c1)n(C)c1c(O)c(Oc3cccc4c3n(C)c3c5[C@H](O)[C@H](Oc5cc(O)c3c4=O)C(C)C)ccc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)n(C)c1c(O)c(Oc3cccc4c3n(C)c3c5[C@H](O)[C@H](Oc5cc(O)c3c4=O)C(C)C)ccc1c2=O</smiles> is Atalanine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-serine.


The molecule <smiles>C(=C/O)\[C@@H](CC/C=C(/C=O)\C)C</smiles> <smiles>C(=C/O)\[C@@H](CC/C=C(/C=O)\C)C</smiles> is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is also related to or classified as 8-oxocitronellyl enol  .


The molecule <smiles>Oc1c(Cl)cccc1Cl</smiles> <smiles>Oc1c(Cl)cccc1Cl</smiles> is A dichlorophenol with the chloro substituents at positions 2 and 6. It is also related to or classified as dichlorophenol .


The molecule <smiles>C1=2C=3C=CC=CC3SC1=CC=CC2</smiles> <smiles>C1=2C=3C=CC=CC3SC1=CC=CC2</smiles> is A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has the role of keratolytic drug . It is also related to or classified as dibenzothiophenes , mancude organic heterotricyclic parent .


The molecule <smiles>CC1N[C@@H](C(O)=O)C(C)(C)S1</smiles> <smiles>CC1N[C@@H](C(O)=O)C(C)(C)S1</smiles> is A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. Its functional parent is penicillanic acid . It is also related to or classified as monocarboxylic acid , thiazolidines .


The molecule <smiles>NC(=[NH2+])NCCS([O-])(=O)=O</smiles> <smiles>NC(=[NH2+])NCCS([O-])(=O)=O</smiles> is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-).


The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC(COCC)=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC1=NOC(C)=C1C</smiles> <smiles>CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC(COCC)=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC1=NOC(C)=C1C</smiles> is A biphenyl that is 1,1'-biphenyl substituted by (4,5-dimethyl-1,2-oxazol-3-yl)aminosulfonyl, ethoxymethyl, and (2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl groups at positions 2, 2' and 4', respectively. It is a dual antagonist of endothelin and angiotensin II receptors approved for the reduction of proteinuria in adults with primary immunoglobulin A nephropathy at risk of rapid disease progression. It has the role of antihypertensive agent . It has the role of endothelin A receptor antagonist . It has the role of angiotensin receptor antagonist . It has the role of nephroprotective agent .  It is also related to or classified as sulfonamide  .  It is also related to or classified as isoxazoles  . It is also related to or classified as biphenyls , azaspiro compound , benzyl ether .


The molecule <smiles>C(=C/O)\C(CC/C=C(/C=O)\C)C</smiles> <smiles>C(=C/O)\C(CC/C=C(/C=O)\C)C</smiles> is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is also related to or classified as terpenoid  . It is also related to or classified as enol  . It is also related to or classified as alpha,beta-unsaturated aldehyde .


The molecule <smiles>C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>NCCCC([O-])=O</smiles> <smiles>NCCCC([O-])=O</smiles> is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as gamma-amino acid anion .


The molecule <smiles>O=C(O)CN=C1C(OC)=C(NC(CO)C)CC(C1)(O)CO</smiles> <smiles>O=C(O)CN=C1C(OC)=C(NC(CO)C)CC(C1)(O)CO</smiles> is Palythinol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is also related to or classified as secondary amino compound , amino cyclitol .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. It is a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a progesterone. It derives from a hydride of a steroid fundamental parent.


The molecule <smiles>NC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>NC(=O)c1c(Cl)cccc1Cl</smiles> is A member of the class of  benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has the role of herbicide . It has the role of marine xenobiotic metabolite .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzamides .


The molecule <smiles>C(=C/O)\[C@H](CC/C=C(/C=O)\C)C</smiles> <smiles>C(=C/O)\[C@H](CC/C=C(/C=O)\C)C</smiles> is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is also related to or classified as 8-oxocitronellyl enol  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> is conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate acid of validoxylamine B . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>O(C1=C(C=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1)=CC(=C(C5)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)OC(C)=O)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C(C)=O</smiles> <smiles>O(C1=C(C=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1)=CC(=C(C5)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)OC(C)=O)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C(C)=O</smiles> is an organic heteropentacyclic compound that is  calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has the role of fluorochrome . Its functional parent is calcein . It is also related to or classified as gamma-lactone  .     It is also related to or classified as acetate ester  . It is also related to or classified as xanthene dye , oxaspiro compound , organic heteropentacyclic compound , 2-benzofurans .


The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/[O-]</smiles> is a hexadienedioate compound having a 2-hydroxy substituent. It derives from a muconate. It is a conjugate base of a (2Z,4E)-2-hydroxymuconic acid.


The molecule <smiles>Cl[Cr](Cl)(=O)=O</smiles> <smiles>Cl[Cr](Cl)(=O)=O</smiles> is chromyl dichloride. Its functional parent is chromic acid . It is also related to or classified as chromium coordination entity .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN</smiles> is an  aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. Its functional parent is butyryl-CoA . Its functional parent is gamma-aminobutyric acid . It is a conjugate acid of 4-aminobutanoyl-CoA(3-) . It is also related to or classified as aminobutanoyl-CoA .


The molecule <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12</smiles> <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12</smiles> is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of oxidized Cypridina luciferin . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C</smiles> is a pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of flavonols, a pentahydroxyflavone and a 3'-hydroxyflavonoid.


The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O</smiles> <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O</smiles> is A polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group.  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as hydroxy fatty aldehyde , alpha,beta-unsaturated aldehyde , polyunsaturated fatty aldehyde .


The molecule <smiles>CC(C)C12CCC(C)(O1)C(C2)OCC1=C(F)C=CC=C1Br</smiles> <smiles>CC(C)C12CCC(C)(O1)C(C2)OCC1=C(F)C=CC=C1Br</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-bromo-6-fluorophenyl)methoxy group.     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as cineole , bromobenzenes , oxabicycloalkane , benzyl ether .


The molecule <smiles>CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl</smiles> is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.


The molecule <smiles>C([C@H]1[C@]23C=CC[C@]2(CC([C@@]3(CC1)[H])(C)C)C)([O-])=O</smiles> <smiles>C([C@H]1[C@]23C=CC[C@]2(CC([C@@]3(CC1)[H])(C)C)C)([O-])=O</smiles> is major microspecies at pH 7.3 of silphinene-15-oic acid. Its functional parent is silphinene . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 1-O-(indol-3-ylacetyl)-beta-D-glucose. Its functional parent is beta-D-glucose . It is also related to or classified as indolyl carbohydrate , indoleacetic acid ester conjugate .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups. Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3,3',5-tri-O-beta-D-glucoside betaine . It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H]1O</smiles> is the five-membered ring form of L-arabinose. It is also related to or classified as L-arabinose  .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@H](CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@H](CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. Its functional parent is cycloastragenol . It is also related to or classified as triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C1C[C@H](N(C1)C(=O)CN)C(=O)O</smiles> is a dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has a role as a metabolite. It derives from a glycine and a L-proline. It is a tautomer of a Gly-Pro zwitterion.


The molecule <smiles>O[C@H](C(O)=O)c1ccc(O)cc1</smiles> <smiles>O[C@H](C(O)=O)c1ccc(O)cc1</smiles> is A 4-hydroxymandelic acid that has S-configuration. It is a conjugate acid of (S)-4-hydroxymandelate . It is also related to or classified as 4-hydroxymandelic acid  . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C</smiles> is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin and an o-phthalaldehydic acid.


The molecule <smiles>NCC(O)CC(O)=O</smiles> <smiles>NCC(O)CC(O)=O</smiles> is A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. Its functional parent is butyric acid . It is a conjugate acid of 4-amino-3-hydroxybutanoate . It is also related to or classified as gamma-amino acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O</smiles> is an androstanoid that is the acetate derivative of  testosterone. It has the role of human metabolite . Its functional parent is testosterone . It is also related to or classified as sterol ester  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>O=C/1NCC(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C/1NCC(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2</smiles> is Dipodazine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is deamido-NAD zwitterion. It is a conjugate acid of deamido-NAD(2-) . It is also related to or classified as nicotinic acid dinucleotide .


The molecule <smiles>CC1=CN(C=N1)C1=CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)NC(=O)C1=CC=C(F)C=C1</smiles> <smiles>CC1=CN(C=N1)C1=CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)NC(=O)C1=CC=C(F)C=C1</smiles> is an aza-steroid that is (8xi,9xi,14xi)-androsta-5,16-diene substituted by (4-fluorobenzoyl)amino and 4-methyl-1H-imidazol-1-yl groups at positions 3S and 17, respectively. It is a potent anti-cancer agent that inhibits androgen synthesis and CYP17A1. It has the role of androgen antagonist . It has the role of antineoplastic agent . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor .  It is also related to or classified as secondary carboxamide  .   It is also related to or classified as aza-steroid  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as androstane sterol , benzamides , imidazoles .


The molecule <smiles>CCCCCCCCCCCCCCCC1CCCC(=O)O1</smiles> is a delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid.


The molecule <smiles>[H]C(=O)CCCN</smiles> <smiles>[H]C(=O)CCCN</smiles> is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite .  It is also related to or classified as omega-aminoaldehyde  . It is also related to or classified as aminobutanal .


The molecule <smiles>OC(=O)[C@@H]1CCC[NH2+]1</smiles> <smiles>OC(=O)[C@@H]1CCC[NH2+]1</smiles> is an optically active form of prolinium having L-configuration. It has the role of human metabolite . It is a conjugate acid of L-proline . It is also related to or classified as prolinium  .


The molecule <smiles>Nc1ccc(cc1)C([O-])=O</smiles> <smiles>Nc1ccc(cc1)C([O-])=O</smiles> is an  aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . Its functional parent is benzoate . It is also related to or classified as aminobenzoate , aromatic amino-acid anion .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1</smiles> is amide formed between amoxicillin and benzylamine. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C([O-])=O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C([O-])=O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> is A carboxylic acid dianion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as carboxylic acid dianion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CO)O)O)O)O</smiles> is dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate.


The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C</smiles> <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C</smiles> is A tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-serine . It is also related to or classified as tripeptide  .


The molecule <smiles>O(C1=C(C(C)C)C=CC(=C1)C)CC(O)=O</smiles> <smiles>O(C1=C(C(C)C)C=CC(=C1)C)CC(O)=O</smiles> is 2-(2-Isopropyl-5-methylphenoxy)acetic acid. Its functional parent is phenoxyacetic acid . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1</smiles> is amide formed between 6-aminopenicillanic acid and benzylamine. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>OC(/C=C\C(\N)=C/C(C(O)=O)=O)=O</smiles> <smiles>OC(/C=C\C(\N)=C/C(C(O)=O)=O)=O</smiles> is an amino dicarboxylic acid that is 4-aminohepta-2,4-dienoic acid which is substituted at position 6 by an oxo group [the (2Z,4E) isomer]. It is a conjugate acid of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate .    It is also related to or classified as enamine  . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , amino dicarboxylic acid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is a nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has a role as a human metabolite, a rat metabolite, an antihypertensive agent and a cardioprotective agent. It is a tautomer of an angiotensin (1-9) dizwitterion.


The molecule <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=2C=CC=CC2NC1)CO</smiles> <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=2C=CC=CC2NC1)CO</smiles> is A tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. Its functional parent is L-tryptophan . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[O-]C(=O)CCC(=C)C([O-])=O</smiles> <smiles>[O-]C(=O)CCC(=C)C([O-])=O</smiles> is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has a role as a plant metabolite, an antioxidant and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.


The molecule <smiles>O=C1OC(=O)C2=C1[C@H](O)[C@@H](CC=3C(=O)OC(C3[C@@H](C2)CCCCC)=O)CCCC</smiles> <smiles>O=C1OC(=O)C2=C1[C@H](O)[C@@H](CC=3C(=O)OC(C3[C@@H](C2)CCCCC)=O)CCCC</smiles> is 5-hydroxy-deoxyscytalidin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[O-]C(/C=C\C(\N)=C/C(C([O-])=O)=O)=O</smiles> <smiles>[O-]C(/C=C\C(\N)=C/C(C([O-])=O)=O)=O</smiles> is A polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3.  It is also related to or classified as polyunsaturated dicarboxylic acid dianion  . It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>OC(=O)CCC1=NC=CC=N1</smiles> <smiles>OC(=O)CCC1=NC=CC=N1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by a 2-carboxyethyl group at position 2. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid , pyrimidines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O</smiles> is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.


The molecule <smiles>C(=O)(CN)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCCNC(=N)N</smiles> <smiles>C(=O)(CN)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCCNC(=N)N</smiles> is A tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-arginine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is adenosine 5'-monophosphate . Its functional parent is lipoic acid . Its functional parent is octanoic acid . It is a conjugate acid of lipoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , acyclic mixed acid anhydride , dithiolanes .


The molecule <smiles>CC(=O)N1C=C(C2=CC=CC=C21)O</smiles> is a hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylindole, a member of acetamides, a member of hydroxyindoles and a heteroaryl hydroxy compound.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine .


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](C(CCCC)(C)C)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](C(CCCC)(C)C)O</smiles> is A prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has the role of anti-ulcer drug . It has the role of gastrointestinal drug . It has the role of radiation protective agent . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as prostanoid  . It is also related to or classified as monocarboxylic acid , cyclopentanones .


The molecule <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]1</smiles> <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]1</smiles> is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1[C@@H](C(=O)C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]1OC(=O)C)OCO4)OC)OC)OC)OC)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an acetate ester, an organic heterotetracyclic compound, an oxacycle and an aromatic ether.


The molecule <smiles>[H]C(=O)C(=O)CCC([O-])=O</smiles> <smiles>[H]C(=O)C(=O)CCC([O-])=O</smiles> is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(N)n1</smiles> <smiles>Cc1ncc(COP(O)(O)=O)c(N)n1</smiles> is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-) . It is also related to or classified as monoalkyl phosphate , aminopyrimidine .


The molecule <smiles>CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C</smiles> is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It derives from a tazarotenic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)OP([O-])(=O)[O-])O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)OP([O-])(=O)[O-])O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> is A 1-phosphatidyl-1D-myo-inositol 3'-phosphate(3-) in which both phosphatidyl acyl groups are specified as oleoyl. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-)  .


The molecule <smiles>Nc1c[nH]cn1</smiles> <smiles>Nc1c[nH]cn1</smiles> is an  aminoimidazole  that is 1H-imidazole substituted by an amino group at position 4. It is also related to or classified as aminoimidazole .


The molecule <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2C(=O)O)O)CCCCC)CC(=O)CCCC</smiles> <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2C(=O)O)O)CCCCC)CC(=O)CCCC</smiles> is 4-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)uran-3-yl]heptyl]-2-hydroxy-5-oxo-2H-uran-3-carboxylic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1CCC(CC1)N2CCCC2</smiles> is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group.


The molecule <smiles>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid. Its functional parent is butyryl-CoA . It is a conjugate acid of 4-acetamidobutanoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)C1CCCCN1</smiles> <smiles>O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)C1CCCCN1</smiles> is Astrophylline. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br</smiles> is a salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. It derives from a salicylanilide.


The molecule <smiles>O1[C@H]([C@H](O)C[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO</smiles> <smiles>O1[C@H]([C@H](O)C[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO</smiles> is N-Benzoyl-2'-deoxycytidine. Its functional parent is 2'-deoxycytidine . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has a role as a plant metabolite. It derives from a hydride of a henicosane.


The molecule <smiles>[O-]C(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)Cc1c[nH]c2ccccc12</smiles> is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>C[H]</smiles> <smiles>C[H]</smiles> is hydrogen tennesside. It is also related to or classified as hydrogen halide  . It is also related to or classified as tennessine molecular entity , mononuclear parent hydride .


The molecule <smiles>O=[N+]([O-])C1=CC=C(C(=O)O[C@@H]([C@H]2C=3C(=O)OC(C3C[C@@H](CCCC)C4=C(C2)C(=O)OC4=O)=O)CCCC)C=C1</smiles> <smiles>O=[N+]([O-])C1=CC=C(C(=O)O[C@@H]([C@H]2C=3C(=O)OC(C3C[C@@H](CCCC)C4=C(C2)C(=O)OC4=O)=O)CCCC)C=C1</smiles> is P-nitrobenzoate. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 3-oxo-Delta(1),Delta(4)-steroid that is pregna-1,4,9(11)-trien-17-ol substituted by oxo, oxo, and hydroxy groups at positions 3, 20, and 21, respectively. It is approved by the FDA for the treatment of patients with Duchenne muscular dystrophy aged 2 years and older. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of glucocorticoid receptor agonist . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , corticosteroid .


The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]</smiles> is a quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has a role as a fluorochrome. It is an organic bromide salt and a quaternary ammonium salt. It contains a FM 4-64(2+).


The molecule <smiles>[H]C(CCC)=C([H])COC(=O)CC(C)C</smiles> <smiles>[H]C(CCC)=C([H])COC(=O)CC(C)C</smiles> is A fatty ester resulting from the formal condensation of the carboxy group of isovaleric acid with the hydroxy group of 2-hexen-1-ol. It has the role of volatile oil component . Its functional parent is 2-hexen-1-ol . Its functional parent is isovaleric acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position.  It is also related to or classified as dihydropyridine  . It is also related to or classified as pyridine nucleoside .


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. It has a role as a phosphodiesterase IV inhibitor, an anti-asthmatic drug, a bronchodilator agent and an anti-inflammatory agent. It is a monocarboxylic acid amide, a member of benzamides, a chloropyridine and an aromatic ether.


The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12</smiles> <smiles>OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12</smiles> is H4atta. It is a conjugate acid of atta(4-) . It is also related to or classified as tetracarboxylic acid .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(CCS)C([O-])=O</smiles> <smiles>NC(CCS)C([O-])=O</smiles> is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has the role of fundamental metabolite . It is also related to or classified as alpha-amino-acid anion .