The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C/C(C/C=C\\CCCCCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid.


The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)O</smiles> is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin D(5+).


The molecule <smiles>CN(C)P(=O)(N(C)C)N(C)C</smiles> <smiles>CN(C)P(=O)(N(C)C)N(C)C</smiles> is hexamethylphosphoric triamide. It has the role of mutagen . It has the role of insect sterilant . It is also related to or classified as phosphoramide .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane.


The molecule <smiles>O=C1N=C(N(C1)C([2H])([2H])[2H])N</smiles> <smiles>O=C1N=C(N(C1)C([2H])([2H])[2H])N</smiles> is 2-Amino-3-(trideuteriomethyl)-4H-imidazol-5-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O</smiles> <smiles>O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O</smiles> is 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate acid of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate . It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid .


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl</smiles> is A sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has the role of anti-allergic agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as sesquiterpene lactone , organic heterotetracyclic compound , azulenofuran , olefinic compound .


The molecule <smiles>C=12C(=NC(=NC1O[Na])O)NC(=N2)O</smiles> <smiles>C=12C(=NC(=NC1O[Na])O)NC(=N2)O</smiles> is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is also related to or classified as imidazopyrimidine , organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN=[N+]=[N-])O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN=[N+]=[N-])O)O)O)O)O</smiles> is A beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has the role of antigen . It is also related to or classified as azide  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O</smiles> is a hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a methyl group at position 8. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)OC3OC(C(OC)C(C3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CCC(C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)OC3OC(C(OC)C(C3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CCC(C)C)O</smiles> is Dihydronovobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2[C@@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)[C@](C[C@@H]2OC(=O)C)(C)O</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, an organic heterotricyclic compound, a tertiary alcohol and a sesquiterpene lactone.


The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> is Emethallicin C. 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[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. Its functional parent is oscr#27 . It is a conjugate acid of oscr#27-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[O-]F</smiles> is a monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is a fluorine oxide, a fluorine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypofluorous acid.


The molecule <smiles>O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> <smiles>O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C</smiles> is cis-8,11,14-Eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is the (S)-enantiomer of 12-HPETE. It has the role of mouse metabolite . Its functional parent is icosa-5,8,10,14-tetraenoic acid . It is a conjugate acid of 12(S)-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>C[C@H]1CCc2c(C)cncc12</smiles> <smiles>C[C@H]1CCc2c(C)cncc12</smiles> is A member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has the role of pheromone . It has the role of plant metabolite . It is also related to or classified as pyridine alkaloid , cyclopentapyridine .


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A dipeptide composed of two L-threonine units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-threonine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has a role as a human metabolite. It is a hydroxypregnenolone, a 16alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O</smiles> <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O</smiles> is A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as difluorobenzene  . It is also related to or classified as piperidines , pyrazoles .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). 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]1C=CC=C(CCC([O-])=O)[C@H]1O</smiles> <smiles>O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate  .


The molecule <smiles>C1=CC#CC=C1</smiles> <smiles>C1=CC#CC=C1</smiles> is 1,2-didehydrobenzene. It is also related to or classified as benzyne  . It is also related to or classified as aryne  .


The molecule <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> is GE 2270A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(CCC(C)O)O</smiles> is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C1=C(NC(=O)C(=C1O)/C=C/C(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. It is an oxo dicarboxylic acid and a pyridone. It derives from a picolinic acid. It is a conjugate acid of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate.


The molecule <smiles>Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1</smiles> <smiles>Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has the role of Aspergillus metabolite . It is a conjugate acid of flaviolin-2-olate . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has the role of metabolite . Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1</smiles> <smiles>C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1</smiles> is A retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol. It has the role of marine xenobiotic metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as retinoid  .


The molecule <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C</smiles> <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C</smiles> is 27-hydroxywithanone.  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as 27-hydroxysterols  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , 27-hydroxy steroid , ergostanoid , withanolide .


The molecule <smiles>C1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has a role as a human urinary metabolite. It is a 3-hydroxy steroid, a 6-oxo steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.


The molecule <smiles>C(CCC(=O)[O-])CCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-).


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CO</smiles> is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.


The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)O</smiles> is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.


The molecule <smiles>CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is N(7)-methylformycin A. Its functional parent is formycin A . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octadecane.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C</smiles> is a macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.


The molecule <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F</smiles> <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F</smiles> is LSM-36777. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O</smiles> <smiles>C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dTMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])OS(=O)(=O)[O-])O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl</smiles> is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.


The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-]</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.


The molecule <smiles>C=CCNC(=S)N</smiles> is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C</smiles> is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC=COC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as octadec-1-enyl. It is a tautomer of a 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC[NH2+]CC</smiles> <smiles>CC[NH2+]CC</smiles> is A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of diethylamine . It is also related to or classified as secondary aliphatic ammonium ion  .


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. Its functional parent is oxoacid . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-]</smiles> <smiles>C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-]</smiles> is 5-(4-chlorophenyl)-3-[(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.


The molecule <smiles>CC(C[N+](C)(C)C)OC(=O)N</smiles> is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.


The molecule <smiles>CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O</smiles> is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.


The molecule <smiles>C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO</smiles> <smiles>C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO</smiles> is 3-(3-anilino-3-oxoprop-1-enyl)-N-hydroxybenzamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> is 17alpha-sitoindoside IX.  It is also related to or classified as delta-lactone  . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , ergostanoid , 4-hydroxy steroid , monosaccharide derivative , withanolide saponin .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O</smiles> <smiles>COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O</smiles> is 2-(4-hydroxyanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> <smiles>C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36778. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> is 3-(4-methylphenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as sulfonic acid derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium.


The molecule <smiles>CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)O[C@]5([C@H](C=CC(=O)C5=C4O)O)C)O)O)C(=C6C(=O)C=C[C@@H]([C@@]6(O2)C)O)O</smiles> is a biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a polyphenol, a biaryl and a polyketide.


The molecule <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2</smiles> <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2</smiles> is LSM-36776. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31</smiles> <smiles>C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31</smiles> is LSM-16912. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CC)(CCC)(C)C</smiles> <smiles>C(CC)(CCC)(C)C</smiles> is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It is also related to or classified as alkane  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1</smiles> <smiles>OC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline acid with the amino group of L-cysteine. Its functional parent is L-proline . Its functional parent is L-cysteine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O</smiles> is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol.


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2</smiles> is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has the role of antioxidant . It has the role of metabolite . Its functional parent is esculetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3</smiles> <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3</smiles> is 5-(4-methylphenyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2</smiles> <smiles>C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2</smiles> is sterol 27-beta-D-glucosides. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[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 tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.


The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.


The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-).


The molecule <smiles>CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42</smiles> is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO</smiles> is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.


The molecule <smiles>C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O</smiles> is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. Its functional parent is beta-L-fucose . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.


The molecule <smiles>CCCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+).


The molecule <smiles>C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C</smiles> <smiles>C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C</smiles> is an aromatic ketone that is 1-(4-isopropylphenyl)-3-methyl-1-butanone in which one of the methylene hydrogens adjacent to the keto group has been replaced by a chloro group. It is also related to or classified as alpha-chloroketone , aromatic ketone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is (3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC(=O)NC1=C(C(=C(S1)C(=O)N(CC)CC)C)C(=O)OC</smiles> <smiles>CCCCC(=O)NC1=C(C(=C(S1)C(=O)N(CC)CC)C)C(=O)OC</smiles> is 5-[diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester. It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CC/C=C/CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl (hexadecanoyl) and (9E,13E)-octadeca-9,13-dienoyl respectively.


The molecule <smiles>C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a member of sn-glycerol 3-phosphates and a member of imidazoles. It has a role as an Escherichia coli metabolite. It derives from a glycerol. It is a conjugate acid of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-).


The molecule <smiles>CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\\C)\\C)/C)/C)C</smiles> is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule.


The molecule <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3(C[C@H]([C@]4(CC=CC(=O)[C@@]4([C@]3(CC[C@@]21C)[H])C)O)O)[H])[H])([C@@]5(OC(C(=C(C5)C)CO)=O)[H])C</smiles> <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3(C[C@H]([C@]4(CC=CC(=O)[C@@]4([C@]3(CC[C@@]21C)[H])C)O)O)[H])[H])([C@@]5(OC(C(=C(C5)C)CO)=O)[H])C</smiles> is 5alpha,6beta,17alpha,27-tetrahydroxywithanolide. It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as 27-hydroxysterols  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as 17alpha-hydroxy steroid , 6beta-hydroxy steroid , 27-hydroxy steroid , 5alpha-hydroxy steroid .


The molecule <smiles>COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> is 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate. It is also related to or classified as dichlorobenzene  .   It is also related to or classified as hemiacetal  . It is also related to or classified as quinolines , benzoate ester .


The molecule <smiles>c1cc[nH]c1</smiles> <smiles>c1cc[nH]c1</smiles> is A tautomer of pyrrole that has the double bonds at positions 2 and 4. It is also related to or classified as secondary amine  . It is also related to or classified as pyrrole  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose.


The molecule <smiles>C1C(C(C(O1)O)O)O</smiles> <smiles>C1C(C(C(O1)O)O)O</smiles> is A triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4.   It is also related to or classified as lactol  . It is also related to or classified as oxolanes , triol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.


The molecule <smiles>Oc1ccc(cc1)\C=C\c1cc(O)cc(O)c1</smiles> <smiles>Oc1ccc(cc1)\C=C\c1cc(O)cc(O)c1</smiles> is A resveratrol in which the double bond has E configuration. It has the role of quorum sensing inhibitor . It has the role of antioxidant . It has the role of phytoalexin . It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as resveratrol  .


The molecule <smiles>CCC1=CC=C(C=C1)N(CC)C2=[NH+]C=NC3=C2NC=N3</smiles> <smiles>CCC1=CC=C(C=C1)N(CC)C2=[NH+]C=NC3=C2NC=N3</smiles> is LSM-18554. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative having a chloro substituent at the 7-position of the indole ring. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid, a chloroindole and an organochlorine compound.


The molecule <smiles>C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6</smiles> is a dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has a role as an axin stabilizer and a Wnt signalling inhibitor. It is a dicarboximide, a bridged compound, a member of quinolines and a member of benzamides.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate.


The molecule <smiles>C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C</smiles> is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic agonist. It is a pyridinium ion and a carbamate ester.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is also related to or classified as alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>C1C(NCCCN(CCCCN[C@@H]1C=2C=CC=CC2)C(/C=C/C=3C=CC=CC3)=O)=O</smiles> <smiles>C1C(NCCCN(CCCCN[C@@H]1C=2C=CC=CC2)C(/C=C/C=3C=CC=CC3)=O)=O</smiles> is A spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has the role of plant metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as lactam  .  It is also related to or classified as enamide  . It is also related to or classified as spermidine alkaloid .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has a role as a P2Y2 receptor agonist and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-tetraphosphate and a uridine 5'-phosphate.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O</smiles> is a heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has a role as a mycotoxin and an EC 2.7.7.6 (RNA polymerase) inhibitor.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)N)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 13 lipopolysaccharide (LPS) core region. Structural variations can occur: the alpha-LD-Hep substituent linked (1->7) to alpha-LD-Hep6PEtn may be further substituted (1->7) by a beta-D-GalAN residue; if so, then the [alpha-LD-Hep-(1->2)-alpha-DD-Hep branch linked (1->2) to alpha-D-GalA may be absent.


The molecule <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F</smiles> <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F</smiles> is A member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . Its functional parent is entinostat .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , carbamate ester , pyridines , substituted aniline , primary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is N,N-dihydroxy-L-tyrosine. It is a conjugate acid of N,N-dihydroxy-L-tyrosinate . It is also related to or classified as L-tyrosine derivative , N,N-dihydroxy-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-tetradecanoyl-(2S)-hydroxyglycine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=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)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).


The molecule <smiles>[H][C@@]12C[C@]3(O)C4=CC=CC=C4N([C@]3([H])N1C(=O)[C@H](CC1=C(NC3=C1C=CC=C3)C(C)(C)C=C)NC2=O)C(C)(C)C=C</smiles> <smiles>[H][C@@]12C[C@]3(O)C4=CC=CC=C4N([C@]3([H])N1C(=O)[C@H](CC1=C(NC3=C1C=CC=C3)C(C)(C)C=C)NC2=O)C(C)(C)C=C</smiles> is an indole alkaloid isolated from Penicillium simplicissimum. It exhibits insecticidal activity. It has the role of insecticide . It has the role of Penicillium metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid , olefinic compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).


The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=N3)O</smiles> <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=N3)O</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-pyridinylamino)-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)CN3C(=O)CCC3=O)C</smiles> <smiles>CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)CN3C(=O)CCC3=O)C</smiles> is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\[O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,1'-dioleyl 2,2'-dilysocardiolipin(2-).


The molecule <smiles>C1C(=NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br)[O-]</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is a conjugate base of an azumolene.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid.


The molecule <smiles>C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2</smiles> <smiles>C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2</smiles> is LSM-36767. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A trihydroxyflavone that is  apigenin substituted by a methoxy group at position 3. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1</smiles> <smiles>[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1</smiles> is the hydrochloride salt of esmolol.  A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has the role of beta-adrenergic antagonist . It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CCN(CCO)CCO</smiles> <smiles>CCN(CCO)CCO</smiles> is A aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is ethanolamine . It is also related to or classified as primary alcohol  . It is also related to or classified as aminodiol , tertiary amino compound .


The molecule <smiles>C(CCCN=C=O)CCN=C=O</smiles> is a diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has a role as a hapten and an allergen.


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCCC(=O)O</smiles> is a monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a 10-nonadecenoate.


The molecule <smiles>C[C@H](/C=C/C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-CoA(4-).


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of GDP-beta-L-galactose(2-) . It is also related to or classified as GDP-L-galactose  .


The molecule <smiles>[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has a role as an antigen. It is a thiocarboxamide and a glycosphingolipid. It derives from a 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin.


The molecule <smiles>CCOC(=O)O[C@H](C)[C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-lysine. Its functional parent is L-threonine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)COCCOCCCCCC[NH2+]C[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-talofuranose in which the anomeric carbon has alpha configuration. It is also related to or classified as L-talofuranose  .


The molecule <smiles>C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O</smiles> is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.


The molecule <smiles>C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O</smiles> is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid.


The molecule <smiles>C1=CC(=CC=C1C(=O)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is also related to or classified as beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> <smiles>O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> is A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has the role of epitope . Its functional parent is benzonitrile . It is also related to or classified as secondary alcohol  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triazoles .


The molecule <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O</smiles> <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O</smiles> is A pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](/C=C/C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N</smiles> is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C</smiles> is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.


The molecule <smiles>N[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is (3R)-3-hydroxy-L-aspartic acid. It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(2-) . It is a conjugate acid of (3R)-3-hydroxy-L-aspartate(1-) . It is also related to or classified as 3-hydroxy-L-aspartic acid  .


The molecule <smiles>O=C1C2=C(O)C=CC3=C2C(=C4C5=C(C(O)=CC=C5)[C@@H]([C@@H]([C@@H]34)OC)OC)CC1</smiles> <smiles>O=C1C2=C(O)C=CC3=C2C(=C4C5=C(C(O)=CC=C5)[C@@H]([C@@H]([C@@H]34)OC)OC)CC1</smiles> is 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one. It is also related to or classified as phenylpropanoid .


The molecule <smiles>COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC</smiles> <smiles>COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC</smiles> is N-(4,5-dihydrothiazol-2-yl)-3-(2,4-dimethoxyphenyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCN=C(N)N)N)O)N</smiles> is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3</smiles> is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C[NH+](C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).


The molecule <smiles>C(=O)(C(=O)O)NC(=O)N</smiles> is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate.


The molecule <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> is 17alpha-hydroxywithaferin A.  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , 27-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>S(CCC(N)C(O)=O)(C)(=O)=O</smiles> <smiles>S(CCC(N)C(O)=O)(C)(=O)=O</smiles> is A methionine derivative in which the sulfur has been oxidised to the corresponding sulfone.  It is also related to or classified as sulfone  . It is also related to or classified as methionine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-asparagine. Its functional parent is L-threonine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C</smiles> <smiles>CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C</smiles> is 4-hydroxybenzoic acid [2-oxo-3-(1,3,3-trimethyl-2-indolylidene)propyl] ester. It is also related to or classified as 4-hydroxybenzoate ester  .


The molecule <smiles>O[Mo](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.


The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+]</smiles> is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-).


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C</smiles> is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).


The molecule <smiles>CC(=CC[C@H](CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=CC=C3O)O)O)OC)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O</smiles> <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dUMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O</smiles> <smiles>CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O</smiles> is 2,3-diacetyloxybenzoic acid.   It is also related to or classified as carboxylic ester  . It is also related to or classified as benzoic acids , salicylates .


The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]</smiles> is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.


The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CBr)CC(=O)O)CC(=O)O</smiles> is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.


The molecule <smiles>CC(C(=O)C)C(=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 acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.


The molecule <smiles>CC(C)CCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate.


The molecule <smiles>CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO</smiles> <smiles>CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO</smiles> is A monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is hydratropic acid . It is also related to or classified as ketoxime  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O</smiles> is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.


The molecule <smiles>C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> <smiles>C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36770. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.


The molecule <smiles>C[C@@H]1C[C@H](CC(C1=O)(C)C)O</smiles> is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite.


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O</smiles> is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).


The molecule <smiles>C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> <smiles>C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36769. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O</smiles> <smiles>C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyuridine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>c1c[nH+]c[nH]1</smiles> <smiles>c1c[nH+]c[nH]1</smiles> is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of 1H-imidazole . It is also related to or classified as imidazolium ion .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])[NH3+])N</smiles> is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.


The molecule <smiles>C/C(=C\\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.


The molecule <smiles>C1=C(NC(=C1)O)C(=O)[O-]</smiles> is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid.


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C</smiles> is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.


The molecule <smiles>C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3</smiles> <smiles>C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3</smiles> is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has the role of C-X-C chemokine receptor type 4 antagonist . It has the role of antineoplastic agent . It has the role of immunological adjuvant . It has the role of anti-HIV agent . Its functional parent is 1,4,8,11-tetraazacyclotetradecane . It is also related to or classified as benzenes , crown amine , azacycloalkane , secondary amino compound , tertiary amino compound , azamacrocycle .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O</smiles> <smiles>CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O</smiles> is LSM-36830.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl</smiles> is N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+]</smiles> is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).


The molecule <smiles>C[C@@H]1CN([C@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.


The molecule <smiles>OC(C(O)=O)=C(C)C</smiles> <smiles>OC(C(O)=O)=C(C)C</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)(C1CC2=C(C=C3C(=C2O1)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)OC)O</smiles> is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.


The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)O</smiles> is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).


The molecule <smiles>CC/C=C\\C/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 a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA.


The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)O)OC</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether.


The molecule <smiles>C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O</smiles> is A dihydroxypyrrolidine that is 5-methylpyrrolidine-3,4-diol bearing a {[(1R)-2-hydroxy-1-phenylethyl]amino}methyl substituent at position 2. It is also related to or classified as dihydroxypyrrolidine .


The molecule <smiles>CC(C(C1=CC(=C(C=C1)O)OC)O)N</smiles> <smiles>CC(C(C1=CC(=C(C=C1)O)OC)O)N</smiles> is 4-(2-amino-1-hydroxypropyl)-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(COC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(COC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> is A glycosylglycerol that is glycerol in which the hydroxy groups at positions 1 and 2 have been converted into the corresponding L-fucopyranoside and D-glucopyranoside derivatives, respectively. Its functional parent is D-glucopyranose . Its functional parent is fucopyranose . It is also related to or classified as glycosylglycerol .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A cyclic carotene obtained by the cyclisation of lycopene. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as carotenoid beta-end derivative  . It is also related to or classified as cyclic carotene .


The molecule <smiles>C(C(C(=O)[O-])O)(C(=O)[O-])O</smiles> is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.


The molecule <smiles>C(CCCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid.


The molecule <smiles>C1C=NC=N1</smiles> <smiles>C1C=NC=N1</smiles> is imidazole tautomer which has the migrating hydrogen at position 4. It is also related to or classified as imidazole  .


The molecule <smiles>O=C1CCCCCN1</smiles> <smiles>O=C1CCCCCN1</smiles> is A member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has the role of human blood serum metabolite . It is also related to or classified as caprolactams .


The molecule <smiles>CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> <smiles>CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> is A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . It is also related to or classified as piperidines , phenothiazines .


The molecule <smiles>O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O</smiles> <smiles>O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O</smiles> is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is also related to or classified as beta-D-galactoside  . It is also related to or classified as O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)[NH2+]C(=O)C2=C(C(=CC=C2)O)O)[NH2+]C(=O)C3=C(C(=CC=C3)O)O)[NH2+]C(=O)C4=C(C(=CC=C4)O)O.[Fe]</smiles> is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)O</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.


The molecule <smiles>CN[C@@H](CCC(=O)O)C(=O)O</smiles> is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-serine. Its functional parent is L-serine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C</smiles> <smiles>CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C</smiles> is 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+]</smiles> is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.


The molecule <smiles>C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3</smiles> is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.


The molecule <smiles>C(=[N-])=O</smiles> is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.


The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O</smiles> is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin.


The molecule <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-L-Araf in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-galactose . Its functional parent is alpha-L-arabinofuranose . It is also related to or classified as beta-D-Galp-(1->3)-L-Araf  .


The molecule <smiles>CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1</smiles> <smiles>CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1</smiles> is 4-oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester. It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N</smiles> <smiles>C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N</smiles> is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .