The molecule <smiles>CC(=CCC/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\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O</smiles> <smiles>C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O</smiles> is dianion of 2-C-methyl-D-erythritol 2,4-cyclic diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C=O)CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C=O)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A24. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)O</smiles> <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)O</smiles> is Skeletocutin A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(C([C@@H](C(=O)O)N)O)C(=O)O</smiles> is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 3. It is a secondary alcohol, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(1-).


The molecule <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Mg--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Mg--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> is magnesium protoporphyrin. It is a conjugate acid of magnesium protoporphyrin(2-) . It is also related to or classified as magnesium porphyrin , metalloprotoporphyrin .


The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CN3</smiles> is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles.


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>[Mo+6]</smiles> <smiles>[Mo+6]</smiles> is molybdenum(6+). It is also related to or classified as monoatomic hexacation  . It is also related to or classified as molybdenum cation .


The molecule <smiles>CN(Cc1ccc(Cl)nc1)C(C)=NC#N</smiles> <smiles>CN(Cc1ccc(Cl)nc1)C(C)=NC#N</smiles> is A carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has the role of neonicotinoid insectide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 2-chloropyridine . It is also related to or classified as nitrile  . It is also related to or classified as carboxamidine  . It is also related to or classified as monochloropyridine  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1</smiles> is Arachidonoyl dopamine. Its functional parent is arachidonic acid . Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-(fatty acyl)-dopamine  . It is also related to or classified as catechols  . It is also related to or classified as fatty amide .


The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12OC(=O)c3cc4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O</smiles> <smiles>[H][C@]12OC(=O)c3cc4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O</smiles> is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . 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 organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>[H]C(CNC(=O)C1CC1)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CNC(=O)C1CC1)=C(C)CCC=C(C)C</smiles> is A cyclopropylcarboxamide resulting from the formal condensation of the carboxy group of cyclopropanecarboxylic acid with the amino group of 3,7-dimethylocta-2,6-dien-1-amine. It has the role of flavouring agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cyclopropylcarboxamide  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It derives from a dodecan-1-ol.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O</smiles> is A cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as semisynthetic derivative , beta-lactam antibiotic allergen .


The molecule <smiles>O=C(NC1=C2N=C(C=CC2=CC=C1)C)C3=CC=C(OC(C)C)C=C3</smiles> <smiles>O=C(NC1=C2N=C(C=CC2=CC=C1)C)C3=CC=C(OC(C)C)C=C3</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA). It has the role of SERCA activator . It is also related to or classified as secondary carboxamide  . It is also related to or classified as quinolines , aromatic ether .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O</smiles> is gibberellin A15 (diacid form). It is a conjugate acid of gibberellin A15(2-) (diacid form) . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>[O-]C(C(CC([C@H](C)O)=O)=O)=O</smiles> <smiles>[O-]C(C(CC([C@H](C)O)=O)=O)=O</smiles> is A  carbohydrate acid anion that is the conjugate base of 2,4-didehydro-3-deoxy-L-rhamnonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)O)OC(=O)CC(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C=C(\C(=O)OC)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C=C(\C(=O)OC)/CC(=O)O)C</smiles> is Skeletocutin L. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1(C(=C(OC2=C1C(N[C@@H]2O)=O)/C=C/C)O)=O</smiles> <smiles>C1(C(=C(OC2=C1C(N[C@@H]2O)=O)/C=C/C)O)=O</smiles> is A member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has the role of antioxidant . It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)/C=C\\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. It has a role as a metabolite.


The molecule <smiles>C[C@H](COC1=CC=CC=C1CC2=CC=CC=C2)[NH+]3CCCCC3</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).


The molecule <smiles>OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)O)O)O)O)O)O[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)OC5[C@H]([C@H](C([C@H]([C@@H]5O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol.


The molecule <smiles>FC(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)F</smiles> is hexafluoroethane. It has the role of refrigerant . It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .


The molecule <smiles>N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is A UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. Its functional parent is alpha-D-kanosamine . It is a conjugate acid of UDP-alpha-D-kanosamine(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>[Ca+]</smiles> <smiles>[Ca+]</smiles> is calcium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as calcium cation .


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1</smiles> is A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has the role of antioxidant . It has the role of metabolite . It has the role of antimutagen . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(CO)CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(CO)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=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)CC5=CC=CC=C5)C=CC=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 B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCS(=O)CCSP(=O)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethanesulfinyl)ethanol.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a gentiobioside. It derives from an apigenin.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a tosylate ester, an aromatic ketone and a dichlorobenzene.


The molecule <smiles>CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> <smiles>CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> is A hopanoid that is hopane substituted by an acetoxy group at position 29. It has the role of plant metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O</smiles> is A plastoquinol in which an all-E nonaprenyl group is attached to position 5 of 2,3-dimethylhydroquinone. It is also related to or classified as plastoquinol .


The molecule <smiles>CCCCCCC(=O)C([O-])=O</smiles> <smiles>CCCCCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxooctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](C(/C=C/C=C/C=C\\CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>O=C1C2=C(O)C=3C(O)=CC(=O)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)O)=O</smiles> <smiles>O=C1C2=C(O)C=3C(O)=CC(=O)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)O)=O</smiles> is Paramagnetoquinone C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H]C(=O)N1CCNCC1</smiles> <smiles>[H]C(=O)N1CCNCC1</smiles> is A member of the class of piperazine-1-carbaldehydes that is piperazine substituted by a formyl group at position 1. It is also related to or classified as piperazine-1-carbaldehydes .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O</smiles> is gibberellin A44 diacid. It is a conjugate acid of gibberellin A44 (2-) (diacid form) . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>[C@@H]1(CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)(C(CC4)=O)C)[H])[H])[H])C)=O)O</smiles> <smiles>[C@@H]1(CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)(C(CC4)=O)C)[H])[H])[H])C)=O)O</smiles> is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. Its functional parent is androst-4-ene-3,17-dione . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid , 1-hydroxy steroid .


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N</smiles> is a member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has a role as a metabolite. It is a member of guanidines, a member of benzofurans, a dicarboxylic acid diamide, a member of phenols and an aromatic ether. It derives from a feruloylagmatine and a p-coumaroylagmatine.


The molecule <smiles>CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a primary alcohol.


The molecule <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Rhamnetin 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> is A 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. Its functional parent is alpha-D-glucose . It is also related to or classified as 3-amino-3-deoxy-D-glucopyranose  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)OC1(C)C)=O</smiles> is Napyradiomycin B2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCCO)CCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 20-HETrE.


The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](OC5OC(C(O)C(O)C5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](OC5OC(C(O)C(O)C5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> is Taurolithocholic acid 3-glucuronide. It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>NC(=O)OCC(COC(N)=O)c1ccccc1</smiles> <smiles>NC(=O)OCC(COC(N)=O)c1ccccc1</smiles> is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has the role of anticonvulsant . It has the role of neuroprotective agent . It is also related to or classified as carbamate ester .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(CO)CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(CO)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A 39 amino acid porcine cathelicidin that is rich in proline and arginine residues. It plays a pivotal role in the innate immune defence of the pig against infections and exhibits antimicrobial and immunomodulatory activities. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of immunomodulator . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of mammalian metabolite . It is also related to or classified as cathelicidin .


The molecule <smiles>O=C1N(C=2C=CC=CC2[C@@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> <smiles>O=C1N(C=2C=CC=CC2[C@@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> is Anthcolorin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin K. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.


The molecule <smiles>CC(C)(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 an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA.


The molecule <smiles>OC1=CC2=C(C[NH2+]CC2)C=C1O</smiles> <smiles>OC1=CC2=C(C[NH2+]CC2)C=C1O</smiles> is A secondary ammonium ion that is the conjugate acid of  norsalsolinol arising from the protonation of the amino group; major species at pH 7.3. It is a conjugate acid of norsalsolinol . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3.   It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as rhamnonate , carbohydrate acid anion .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has the role of plant metabolite . It is a conjugate acid of gibberellin A53(2-) . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a H1-receptor antagonist, a second generation antipsychotic, a serotonergic agonist and a prodrug. It is a dodecanoate ester, a quinolone, a dichlorobenzene, a N-arylpiperazine, a N-alkylpiperazine, an aromatic ether and a delta-lactam.


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


The molecule <smiles>OC(=O)C(=O)Nc1cccc(c1)C(O)=O</smiles> <smiles>OC(=O)C(=O)Nc1cccc(c1)C(O)=O</smiles> is 3-(oxaloamino)benzoic acid. Its functional parent is 3-aminobenzoic acid . It is also related to or classified as (oxaloamino)benzoic acid .


The molecule <smiles>C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O</smiles> is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine It has a role as a human metabolite and a mouse metabolite. It is a quaternary ammonium ion and a N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.


The molecule <smiles>C(C[C@@H](C(=O)N)N)CN=C(N)N</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+).


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid having androsterone as the steroid component. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is androsterone . Its functional parent is beta-D-glucuronic acid . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](OC)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](OC)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Brocazine A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C([C@@H](C(=O)O)N)OC(=O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and an algal metabolite. It is a conjugate acid of an 11(R)-HEPE(1-).


The molecule <smiles>[O-][Mn](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.


The molecule <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2.[Cl-]</smiles> <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2.[Cl-]</smiles> is an organic chloride salt of trospium. It is an antispasmodic drug used for the treatment of overactive bladder. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>OC1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> <smiles>OC1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11-Hydroxyandrostenedione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O[Bi]1OC(=O)c2ccccc2O1</smiles> <smiles>O[Bi]1OC(=O)c2ccccc2O1</smiles> is A bismuth salt of salicylic acid. It is also related to or classified as salicylates , bismuth coordination entity .


The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)OC)O)O</smiles> is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols, an aromatic ether and a heptaketide.


The molecule <smiles>[H]C(=O)\C=C\[C@@H](O)CCCCC</smiles> <smiles>[H]C(=O)\C=C\[C@@H](O)CCCCC</smiles> is the S stereoisomer of (E)-4-hydroxynon-2-enal. It is also related to or classified as (E)-4-hydroxynon-2-enal  .


The molecule <smiles>C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C1CC(C1C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of cyclobutanes that is cyclobutane in which a hydrogen at positions 1 and 2 is replaced by a phenyl group. It is also related to or classified as cyclobutanes , benzenes .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C)CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C)CCC1)[H])(C)C(=O)[O-]</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A deoxygalactonolactone with the hydroxy group at position 6 replaced by hydrogen. It is also related to or classified as deoxygalactonolactone .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin J. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>ClC1=CC=2N(CCC2C=C1C)C(=O)NC=3C=CC(OC4=C(N=CC=C4)C)=NC3[H].Cl[H].Cl[H]</smiles> <smiles>ClC1=CC=2N(CCC2C=C1C)C(=O)NC=3C=CC(OC4=C(N=CC=C4)C)=NC3[H].Cl[H].Cl[H]</smiles> is 6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide;dihydrochloride. It has the role of receptor modulator . It is also related to or classified as pyridine  . It is also related to or classified as indole alkaloid , organic molecular entity .


The molecule <smiles>C1CSSC1CCCCC(=O)N</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It derives from a lipoic acid.


The molecule <smiles>C(=O)(C(F)(F)F)C(F)(F)F</smiles> is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.


The molecule <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> is alpha-hexachlorocyclohexane. It has the role of persistent organic pollutant . It is also related to or classified as hexachlorocyclohexane  .


The molecule <smiles>CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is acrinathrin. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is diphenyl ether . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.


The molecule <smiles>CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has the role of metabolite . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O</smiles> is anion of 1D-myo-inositol 1,2-cyclic phosphate. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).


The molecule <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\C</smiles> <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\C</smiles> is A beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as enone  . It is also related to or classified as monoterpenoid , alicyclic ketone , beta-hydroxy ketone .


The molecule <smiles>CC(=O)[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O</smiles> is a ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).


The molecule <smiles>CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1</smiles> <smiles>CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1</smiles> is A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is heptanoic acid . It is a conjugate acid of atorvastatin(1-) .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrroles , dihydroxy monocarboxylic acid , aromatic amide , statin (synthetic) .


The molecule <smiles>O=C1C2=C(O)C=3C(=O)C=C(OC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> <smiles>O=C1C2=C(O)C=3C(=O)C=C(OC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> is Paramagnetoquinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O</smiles> <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O</smiles> is 13,14-dihydroxy-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>OC(=O)CCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has the role of Escherichia coli metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of pimelate . It is a conjugate acid of pimelate(1-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. It is a phosphatidylcholine O-42:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.


The molecule <smiles>C1[C@H](N=C(N1)N)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).


The molecule <smiles>OC(=O)C1CCN1</smiles> <smiles>OC(=O)C1CCN1</smiles> is an  azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has the role of teratogenic agent . It has the role of plant metabolite . It is also related to or classified as amino acid , azetidinecarboxylic acid .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a Delta(7)-sterol.


The molecule <smiles>[O-]c1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>[O-]c1c2ccoc2cc2oc(=O)ccc12</smiles> is A phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol.


The molecule <smiles>CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O</smiles> <smiles>CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O</smiles> is A nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has the role of anticonvulsant . It has the role of sedative . It has the role of GABA modulator . It has the role of antispasmodic drug . Its functional parent is nitrazepam . It is also related to or classified as 1,4-benzodiazepinone , C-nitro compound .


The molecule <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\CC</smiles> <smiles>C=1(C(C[C@H](O)C1C)=O)C/C=C\CC</smiles> is A beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as enone  . It is also related to or classified as monoterpenoid , alicyclic ketone , beta-hydroxy ketone .


The molecule <smiles>C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is a conjugate acid of (R)-SKF 38393 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O</smiles> <smiles>CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O</smiles> is A member of the class of benzocycloheptapyridines that is 5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one substituted by 1-methyl-1H-pyrazol-4-yl and [{[(2R)-1,4-dioxan-2-yl]methyl}(methyl)sulfamoyl]amino groups at positions 3 and 7, respectively. It is a novel ATP-competitive multi-targeted inhibitor of activated c-Met (IC50 = 2.5 nM). It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of c-Met tyrosine kinase inhibitor . It is also related to or classified as pyrazoles , dioxanes , benzocycloheptapyridine , sulfamides .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> is Skeletocutin I. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-).


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). Its functional parent is prostaglandin J2 . It is a conjugate acid of (S)-PGJ2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).


The molecule <smiles>[Mo+5]</smiles> <smiles>[Mo+5]</smiles> is molybdenum(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as molybdenum cation .


The molecule <smiles>P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-]</smiles> <smiles>P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]</smiles> is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.


The molecule <smiles>F[W--](F)(F)(F)(F)(F)(F)F</smiles> <smiles>F[W--](F)(F)(F)(F)(F)(F)F</smiles> is octafluorotungstate(2-). It is also related to or classified as tungsten coordination entity , perfluorometallate anion .


The molecule <smiles>CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O</smiles> <smiles>CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O</smiles> is ciprofibrate. It has the role of antilipemic drug .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , cyclopropanes .


The molecule <smiles>OC(=O)CCCCCCCCC1=CC=CC=C1</smiles> <smiles>OC(=O)CCCCCCCCC1=CC=CC=C1</smiles> is 9-phenyl nonanoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[H]C(=O)CCCCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCCCCCCCCCCC</smiles> is hexadecanal. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=C2)C(O)C</smiles> <smiles>O=C1N[C@H](C(=O)N2C1=CC=C2)C(O)C</smiles> is Macrophominol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> <smiles>FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of LY-310762 . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]</smiles> <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]</smiles> is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as potassium salt .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .


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]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat. It has a role as an antigen.


The molecule <smiles>COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.


The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1</smiles> <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1</smiles> is A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has the role of metabolite . It has the role of adrenergic antagonist . Its functional parent is p-coumaroylagmatine .  It is also related to or classified as phenols  . It is also related to or classified as guanidines , benzofurans , aromatic ether , dicarboxylic acid diamide .


The molecule <smiles>[Mo+4]</smiles> <smiles>[Mo+4]</smiles> is molybdenum(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as molybdenum cation .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC=C(C4)C)C)=O</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC=C(C4)C)C)=O</smiles> is Napyradiomycin C1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@H]([C@@H]1[C@H]2[C@@H](O[Sb](O2)(O1)O[Sb]34O[C@@H]([C@H](O3)[C@@H](CO)O)[C@@H](O4)C(=O)[O-])C(=O)[O-])O)O.O.O.O.O.O.O.O.O.O.O.[OH-].[Na+].[Na+].[Na+]</smiles> is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent.


The molecule <smiles>S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O</smiles> <smiles>S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O</smiles> is Taurocholic acid 3-sulfate. It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C</smiles> <smiles>C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C</smiles> is trianion of (R)-lavandulyl diphosphate; major species at pH 7.3. It is also related to or classified as lavandulyl diphosphate(3-)  .


The molecule <smiles>O=C1C2=C(O)C=3C(=O)C=C(NC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> <smiles>O=C1C2=C(O)C=3C(=O)C=C(NC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O</smiles> is Paramagnetoquinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1</smiles> is A member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group.  It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has the role of serotonergic antagonist . It has the role of receptor modulator .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , oxindoles , tertiary amino compound , aromatic ketone .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). Its functional parent is prostaglandin J2 . It is a conjugate acid of (R)-PGJ2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl</smiles> is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F</smiles> <smiles>C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F</smiles> is A fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has the role of EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor . It is also related to or classified as fluoroindole , pyridines , olefinic 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)NC3=C(ON=C3C)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)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9S,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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2</smiles> is treprostinil. It has the role of cardiovascular drug . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of vitamin K antagonist . It has the role of human blood serum metabolite . It is also related to or classified as carboxylic acid  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>C/C(=C/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)/[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-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA.


The molecule <smiles>CC(C)CC([NH3+])C(O)=O</smiles> <smiles>CC(C)CC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of leucine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC</smiles> <smiles>CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC</smiles> is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydrogen donor  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1</smiles> <smiles>O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1</smiles> is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is also related to or classified as N-acylglycine  . It is also related to or classified as indoleacetic acid amide conjugate .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin F.


The molecule <smiles>CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O</smiles> is a cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a cephalosporin, a member of 1,3-thiazoles and an oxime O-ether.


The molecule <smiles>CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)[O-])C</smiles> is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an antipyretic, a prodrug and a cyclooxygenase 3 inhibitor. It contains a metamizole(1-).


The molecule <smiles>C1C[NH2+]C[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>C1C[NH2+]C[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is a conjugate acid of (S)-SKF 38393 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of macrocin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O)C</smiles> is Napyradiomycin B1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has the role of bronchoconstrictor agent . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is a conjugate acid of leukotriene D4(1-) . It is also related to or classified as organic sulfide  . It is also related to or classified as leukotriene  . 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)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCS(=N)(=O)CCC(C(=O)O)N</smiles> is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.


The molecule <smiles>COC1=CC(=NC2=C(O)C=CC=C12)C(O)=O</smiles> <smiles>COC1=CC(=NC2=C(O)C=CC=C12)C(O)=O</smiles> is A quinolinemonocarboxylic acid that is xanthurenic acid in which the hydroxy group at position 4 is replaced by a methoxy group. It is a siderophore isolated from Pseudomonas fluorescens ATCC 17400. It has the role of siderophore . It has the role of bacterial metabolite . Its functional parent is xanthurenic acid .  It is also related to or classified as phenols  . It is also related to or classified as quinolinemonocarboxylic acid , aromatic ether , monohydroxyquinoline .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N</smiles> is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).


The molecule <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1.Cl</smiles> <smiles>FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1.Cl</smiles> is A hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has the role of serotonergic antagonist . It has the role of receptor modulator . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has the role of antibacterial drug . It is a conjugate acid of amoxicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.C[NH2+]C</smiles> <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.C[NH2+]C</smiles> is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine.  It is used as a post-emergence herbicide for the control of annual weeds in crops. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as organoammonium salt .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O</smiles> is a diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has a role as a metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diester and a triol. It derives from a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is a conjugate acid of a fumonisin B1(3-).


The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3=CC(=NC=C3)N4CCN(CC4)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.


The molecule <smiles>ClC1=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@@](O)(CC4)C)(CC3)C)[H])(CC2)[H])[H])(C)C=CC1=O</smiles> <smiles>ClC1=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@@](O)(CC4)C)(CC3)C)[H])(CC2)[H])[H])(C)C=CC1=O</smiles> is 4-Chloromethandienone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[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)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=C(C)C(=C([O-])C(=C1[O-])C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl</smiles> <smiles>C1(=C(C)C(=C([O-])C(=C1[O-])C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl</smiles> is A phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CCc2ccc(O)c(C)c2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CCc2ccc(O)c(C)c2O1</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 the role of plant metabolite . It is also related to or classified as hydroxyflavan , methoxyflavan .


The molecule <smiles>[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O</smiles> is linatine. It is also related to or classified as carbohydrazide  . It is also related to or classified as pyrrolidinemonocarboxylic acid , D-proline derivative .


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(C)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(C)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> is Naphthablin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(=C\C=C\[C@H](CCCC(O)=O)O)\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(=C\C=C\[C@H](CCCC(O)=O)O)\C/C=C\C/C=C\C/C=C\CC</smiles> is 5S-HEPE. It is a conjugate acid of 5(S)-HEPE(1-) . It is also related to or classified as HEPE .


The molecule <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). Its functional parent is prostaglandin A2 . It is a conjugate acid of (S)-PGA2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A deoxygluconolactone with the hydroxy group at position 6 replaced by hydrogen. It is also related to or classified as deoxygluconolactone .


The molecule <smiles>COCC(=O)NCCC(=O)N1CCCC1</smiles> is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10R)-9-[[cyclopropylmethyl(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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> <smiles>C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is also related to or classified as organochlorine compound  . It is also related to or classified as organic phosphonate , N-nitrosoureas .


The molecule <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(C)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(C)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has the role of beta-adrenergic antagonist . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of bronchoconstrictor agent . It has the role of hematologic agent . It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O</smiles> is A deoxygluconolactone with the hydroxy group at position 2 replaced by hydrogen. It is also related to or classified as deoxygluconolactone .


The molecule <smiles>CO[C@H]1CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(C(=O)OC)O</smiles> is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester.


The molecule <smiles>O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> <smiles>O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> is A hydrate that is the trihydrate form of atorvastatin calcium. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as hydrate , statin (synthetic) .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> is 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1</smiles> is podorhizol beta-D-glucoside. Its functional parent is podorhizol .  It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as benzyl alcohols , aromatic ether , benzodioxoles .


The molecule <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> is 7-Sulfocholic acid. It is a conjugate acid of cholate 7-sulfate(2-) . It is also related to or classified as cholanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O</smiles> <smiles>C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O</smiles> is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has the role of plant metabolite . It is also related to or classified as oxoaporphine alkaloid , organonitrogen heterocyclic compound , cyclic ketone , organic heterohexacyclic compound , cyclic acetal .


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(CC)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C(CC)C)[C@@H](C[C@H]3C2C(=O)C4=C1C=5O[C@@H]6[C@H](OC[C@@]6(C5C(=C4)O)C)O)C)(C)C</smiles> is Naphthablin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)C1=CC=CC=C1O</smiles> <smiles>CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)C1=CC=CC=C1O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-1-(2-hydroxybenzoyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid with the hydroxy group of (2R,8R)-2,8-dihydroxytetradecanamide. It is a metabolite isolated from Pseudomonas putida, , which resides in the rhizosphere of rice plants. The compound selectively inhibits the growth of Pseudomonas aeruginosa at low-micromolar concentrations. It has the role of antibacterial agent . It has the role of bacterial metabolite . Its functional parent is salicylic acid . It is also related to or classified as primary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as pyrroline  . It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzamides .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostanoid that is the C-11 epimer of PGE2. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as diol  . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , cyclic ketone .


The molecule <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin A2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)[NH2+]C1</smiles> is a secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has a role as an antineoplastic agent, an anticonvulsant, an antifungal agent, an antiinfective agent, an antioxidant, an antipyretic, an antispermatogenic agent and an apoptosis inducer. It is a conjugate acid of a solasodine.


The molecule <smiles>CC1=CC=CC=C1OCC(CO)O</smiles> is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It derives from an o-cresol.


The molecule <smiles>Br.C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>Br.C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It is also related to or classified as hydrobromide  .


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)Cl)C)=O</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)Cl)C)=O</smiles> is Napyradiomycin C2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+).


The molecule <smiles>OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> <smiles>OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is arbekacin sulfate. Its functional parent is arbekacin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>CC(=CCC/C(=C/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)OC)O)/C)/C)/C)C</smiles> is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.


The molecule <smiles>Cc1c(CCCO)[nH]c(=O)[nH]c1=O</smiles> <smiles>Cc1c(CCCO)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. Its functional parent is thymine . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidone .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> is zwitterionic form of 7beta-aminocephalosporanic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). Its functional parent is prostaglandin A2 . It is a conjugate acid of (R)-PGA2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .


The molecule <smiles>CCC(C)C(NC)C(O)=O</smiles> <smiles>CCC(C)C(NC)C(O)=O</smiles> is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is also related to or classified as N-methyl-amino acid , isoleucine derivative .


The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=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 octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-).


The molecule <smiles>O=C1C(OC)=C(O)C=2C=C3O[C@@H](C)C=CC3=C(C2C1=O)O</smiles> <smiles>O=C1C(OC)=C(O)C=2C=C3O[C@@H](C)C=CC3=C(C2C1=O)O</smiles> is Leptospyranonaphthazarin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCC(=O)OCCC</smiles> is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.


The molecule <smiles>CC(=CCC/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\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tritrans,heptacis-undecaprenyl phosphate(2-).


The molecule <smiles>CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)F</smiles> is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O)C(=O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Cl)CO)O)O)(C)N)O</smiles> is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It derives from a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+).


The molecule <smiles>Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O</smiles> <smiles>Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O</smiles> is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is also related to or classified as organic nitrogen anion .


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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)O)O</smiles> is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosaminyl residue. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4S,7S)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.


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 a bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid.


The molecule <smiles>O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2[NH3+])O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2[NH3+])O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion arising from deprotonation of the phosphate OH group of 6-(alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It is also related to or classified as 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion  .


The molecule <smiles>COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O</smiles> <smiles>COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O</smiles> is tolrestat. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as naphthalenes .


The molecule <smiles>CCCCCCCCCC(=O)O</smiles> is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a decanoate. It derives from a hydride of a decane.


The molecule <smiles>Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1</smiles> is A 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group.  It is also related to or classified as hemiaminal  . It is also related to or classified as 5,6-dihydrofolic acid .