The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H](C3)O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=C(O)C5)O</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H](C3)O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=C(O)C5)O</smiles> is Pradimicin Q. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=S(=O)(N1CCC[NH2+]CC1)C1=CC=CC2=C1C=CN=C2</smiles> <smiles>O=S(=O)(N1CCC[NH2+]CC1)C1=CC=CC2=C1C=CN=C2</smiles> is A secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of fasudil . It is also related to or classified as secondary ammonium ion  .


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(=O)C4CCCCC4</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(=O)C4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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>CC(C)C(C)C(C)C</smiles> <smiles>CC(C)C(C)C(C)C</smiles> is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has the role of nephrotoxic agent . It has the role of mammalian metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)CO</smiles> is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.


The molecule <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(C)C</smiles> <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(C)C</smiles> is Oxepinamide G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=O)(C([NH3+])CCC(C[NH3+])O)[O-]</smiles> <smiles>C(=O)(C([NH3+])CCC(C[NH3+])O)[O-]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of 5-hydroxylysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C([C@H](C(=O)O)O)O</smiles> is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.


The molecule <smiles>CC1=CC2=C(C=CC=C2N1C3=NC=4CCOCC4/C(=N/CC5=CC=CC=C5)/N3)C(=N)O</smiles> <smiles>CC1=CC2=C(C=CC=C2N1C3=NC=4CCOCC4/C(=N/CC5=CC=CC=C5)/N3)C(=N)O</smiles> is CB-5083. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


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


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-[(3S,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>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H]4OC(C)(C)OC4(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H]4OC(C)(C)OC4(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(C)C)(=O)NCCCCN</smiles> <smiles>C(C(C)C)(=O)NCCCCN</smiles> is N-isobutyrylputrescine. Its functional parent is putrescine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary amino compound .


The molecule <smiles>O=C(O)[C@@H](N)CC=1C=CC(=CC1)OS(O)(=O)=O</smiles> <smiles>O=C(O)[C@@H](N)CC=1C=CC(=CC1)OS(O)(=O)=O</smiles> is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of human metabolite . It is a conjugate acid of O(4')-sulfo-L-tyrosinate(1-) . It is also related to or classified as L-tyrosine derivative , O-sulfoamino acid , aryl sulfate .


The molecule <smiles>CCCCCCCCCCCC(C)CCCC(C)C</smiles> is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is tetrahydrocortisol. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[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]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[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]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and beta-D-glucose residues linked sequentially (2->3), (1->3), (1->4) and (1->4). It is also related to or classified as glucosamine oligosaccharide , neuraminic acids , amino pentasaccharide .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)[O-]</smiles> is A 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 16-HETE(1-)  .


The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1</smiles> is deserpidine. It is also related to or classified as methyl ester  . It is also related to or classified as yohimban alkaloid , benzoate ester , organic heteropentacyclic compound , alkaloid ester .


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


The molecule <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> is published in: Muhlecker W, Krautler, B, Moser D, Matile P and Hortensteiner S (2000) Breakdown of Chlorophyll: A Fluorescent Chlorophyll Catabolite from Sweet Pepper (Capsicum annuum). Helv. Chem. Acta. 83(1):278-286. It is also related to or classified as primary fluorescent chlorophyll catabolite  .


The molecule <smiles>O.Cl.Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> <smiles>O.Cl.Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is A hydrate that is the hemihydrate form of fasudil hydrochloride. It is a drug indicated for the prevention of cerebral vasospasm and ensuing cerebral ischemia following surgery for subarachnoid hemorrhage. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as hydrate .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol.


The molecule <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which the oxo group at position 20 has been reduced to the corresponding beta-hydroxy group. It is a metabolite of prednisolone. It has the role of mammalian metabolite . It has the role of human metabolite . Its functional parent is prednisolone .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC(=O)O</smiles> is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin.


The molecule <smiles>Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> <smiles>Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is also related to or classified as 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate  .


The molecule <smiles>OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> <smiles>OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> is 19-hydroxytetrangulol. Its functional parent is tetrangulol . It is also related to or classified as tetraphenes .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](CCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](CCCC)O)[O-]</smiles> is A 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 16-HETE(1-)  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9R,10S)-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH2+]C7)C(C)C)CN([C@H](C2)C(C)C)C(C)=O</smiles> <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH2+]C7)C(C)C)CN([C@H](C2)C(C)C)C(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. Its functional parent is flavonol . It is also related to or classified as xylosylgalactoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O</smiles> <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)[O-])OC(=O)C)C)C)OC(=O)C</smiles> is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is a conjugate base of a helvolic acid.


The molecule <smiles>CC(C)C(O)(O)C(O)=O</smiles> <smiles>CC(C)C(O)(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is  isovaleric acid  bearing two hydroxy substituents at position 2. Its functional parent is isovaleric acid . It is a conjugate acid of 2,2-dihydroxy-3-methylbutanoate . It is also related to or classified as 2-hydroxy fatty acid  .


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


The molecule <smiles>[O-]C(=O)C[C@H](CCCNC(=O)C)[NH3+]</smiles> <smiles>[O-]C(=O)C[C@H](CCCNC(=O)C)[NH3+]</smiles> is A 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is also related to or classified as 6-acetamido-3-aminohexanoic acid zwitterion  .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C(=C3C=C2OC(=C1)C)C4=C5OC(O)(CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C(=C3C=C2OC(=C1)C)C4=C5OC(O)(CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Rubasperone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)O)N</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)O)N</smiles> is A C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. Its functional parent is alpha-D-mannose . It is also related to or classified as C-glycosyl compound , L-tryptophan derivative .


The molecule <smiles>CCOP(=S)(CC)SC1=CC=CC=C1</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.


The molecule <smiles>FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> <smiles>FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as organochlorine insecticide , aromatic ether , benzoylurea insecticide , organofluorine insecticide , N-acylurea .


The molecule <smiles>NCCC(=O)c1cc(O)ccc1NC=O</smiles> <smiles>NCCC(=O)c1cc(O)ccc1NC=O</smiles> is A hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine  replaced by a formyl group. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is 5-hydroxykynurenamine . It is also related to or classified as hydroxykynurenamine , primary amino compound .


The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP(O)(=O)O3)c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP(O)(=O)O3)c2cc1C</smiles> is A flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has the role of metabolite . Its functional parent is riboflavin . It is a conjugate acid of riboflavin cyclic 4',5'-phosphate(2-) . It is also related to or classified as flavin mononucleotide , ribitol phosphate .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has the role of plant metabolite . It has the role of food antioxidant . It is also related to or classified as tocopherol  . It is also related to or classified as vitamin E .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is the all-trans-stereoisomer of violaxanthin. It has the role of food colouring . It is also related to or classified as violaxanthin .


The molecule <smiles>C(SC)C[C@H](C(=O)[O-])NC(=O)N</smiles> <smiles>C(SC)C[C@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-D-methionine. Major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-D-alpha-amino acid anion  .


The molecule <smiles>C1[C@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)CO)O)O)CO</smiles> is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.


The molecule <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)OC)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> <smiles>O=C(OC)C1=CC[C@H]2[C@H](/C=C/C=C/C=C/C(=O)OC)[C@](O)([C@]3(O[C@@H]3[C@@H](CC)C)C)C(=C[C@@H]2C1)C</smiles> is Cladobotric acid F. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1C=C[As]=C1</smiles> <smiles>C1C=C[As]=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is also related to or classified as arsole  .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)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)/CCC=C(C)C)CO)O)C)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.


The molecule <smiles>OC(=O)CC(CC(O)=O)NC=O</smiles> <smiles>OC(=O)CC(CC(O)=O)NC=O</smiles> is A 1,5-dicarboxylic acid compound having a 3-formamido substituent. Its functional parent is glutaric acid . It is also related to or classified as formamides , dicarboxylic acid .


The molecule <smiles>S(OC1C(O)C(O)C(OC1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)CO)(O)(=O)=O</smiles> <smiles>S(OC1C(O)C(O)C(OC1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)CO)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(2''-sulfoglucoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=C(O)C(=O)C3C(OC)=C2)C4=CC(O)=C(O)C(O)=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=C(O)C(=O)C3C(OC)=C2)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 5-methyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(NC(=O)NC1=O)CCSC</smiles> <smiles>[C@@H]1(NC(=O)NC1=O)CCSC</smiles> is A D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. Its functional parent is D-methionine . It is also related to or classified as D-5-monosubstituted hydantoin  .


The molecule <smiles>Br/C(=C/CCCC(=O)O)/CCCCC#CC#C/C=C\C#C</smiles> <smiles>Br/C(=C/CCCC(=O)O)/CCCCC#CC#C/C=C\C#C</smiles> is 6-bromo-(5E,15Z)-octadeca-5,15-diene-11,13,17-triynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> <smiles>[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)OC)O</smiles> is a fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has a role as a metabolite, an anti-inflammatory agent and a lipoxygenase inhibitor.


The molecule <smiles>C1C=CC=[As]1</smiles> <smiles>C1C=CC=[As]1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is also related to or classified as arsole  .


The molecule <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> <smiles>S1C(OC(N2C=CC(=NC2=O)N)C1)COP(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> is Lamivudine-triphosphate. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>CCCCCCCC(=O)OCCCCC</smiles> <smiles>CCCCCCCC(=O)OCCCCC</smiles> is an octanoate ester obtained by the formal condensation of carboxy group of octanoic acid with pentan-1-ol. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as octanoate ester  .


The molecule <smiles>CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. Its functional parent is maltose . It is also related to or classified as O-acyl carbohydrate , disaccharide derivative .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)CCC2</smiles> is Cyclo(D-Pro-L-Tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H]1P(O)(O)=O</smiles> <smiles>C[C@@H]1O[C@@H]1P(O)(O)=O</smiles> is A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has the role of antimicrobial agent . It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor . Its functional parent is phosphonic acid . It is a conjugate acid of (1R,2S)-epoxypropylphosphonate(1-) .  It is also related to or classified as epoxide  . It is also related to or classified as phosphonic acids .


The molecule <smiles>COC1=CC(CC=C)=CC=C1O</smiles> <smiles>COC1=CC(CC=C)=CC=C1O</smiles> is A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis. It has the role of sensitiser . It has the role of volatile oil component . It has the role of antibacterial agent . It has the role of analgesic . It has the role of antineoplastic agent . It has the role of flavouring agent . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of voltage-gated sodium channel blocker . It has the role of anaesthetic . It has the role of radical scavenger . It has the role of allergen . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of human blood serum metabolite . Its functional parent is guaiacol .    It is also related to or classified as phenols  . It is also related to or classified as alkenylbenzene , monomethoxybenzene , phenylpropanoid .


The molecule <smiles>CC(C)C(C(=O)NC(=O)N)Br</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.


The molecule <smiles>O1C(C=2C(OC)=C(O)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> <smiles>O1C(C=2C(OC)=C(O)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5,3'-Dihydroxy-7,2',4',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC[NH2+]C1</smiles> <smiles>C1CC[NH2+]C1</smiles> is the ion formed by protonating nitrogen in pyrrolidine. It is a conjugate acid of pyrrolidine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O</smiles> <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O</smiles> is an 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid that has 1S,2S-configuration. It has the role of plant metabolite . It is a conjugate acid of 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate . It is also related to or classified as 8-{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}octanoic acid  .


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> is Decaturin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[Rb-]</smiles> <smiles>[Rb-]</smiles> is rubidide. It is also related to or classified as monoatomic monoanion  . It is also related to or classified as rubidium molecular entity .


The molecule <smiles>OS(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> <smiles>OS(OC=1C=CC(=CC1OC)CC=C)(=O)=O</smiles> is A phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is eugenol . It is a conjugate acid of eugenol sulfate(1-) . It is also related to or classified as monomethoxybenzene , phenylpropanoid , aryl sulfate .


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)CCS(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has a role as a bacterial metabolite. It derives from a 3-sulfinopropionic acid. It is a conjugate acid of a 3-sulfinopropionyl-CoA(5-).


The molecule <smiles>Ic1cn[nH]c1</smiles> <smiles>Ic1cn[nH]c1</smiles> is 4-iodopyrazole.  It is also related to or classified as organoiodine compound  . It is also related to or classified as pyrazoles .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone carrying a hydroxy group at the 6beta position. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 6beta-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OCCCC)C(=O)OCCCC</smiles> <smiles>O=C1O[C@@](O)(CCC(=O)OC)C(C1)=C(C(=O)OCCCC)C(=O)OCCCC</smiles> is Ghanamycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](OC(C)=O)C(=O)c2c1O)c1ccc(O)cc1</smiles> <smiles>COc1c(O)cc2O[C@@H]([C@@H](OC(C)=O)C(=O)c2c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. Its functional parent is (+)-dihydrokaempferol . It is also related to or classified as 4'-hydroxyflavanones  .   It is also related to or classified as acetate ester  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>O=C(N)CCCCCCCCCCCCC</smiles> <smiles>O=C(N)CCCCCCCCCCCCC</smiles> is A fatty amide of myristic acid. It has the role of human metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as primary carboxamide  .


The molecule <smiles>C1CNCN1</smiles> <smiles>C1CNCN1</smiles> is imidazolidine. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , imidazolidines .


The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)CN([C@H](C2)C(C)C)C(=O)C</smiles> <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)CN([C@H](C2)C(C)C)C(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>OCC=1C=2C(N=CC1)=CC=CC2</smiles> <smiles>OCC=1C=2C(N=CC1)=CC=CC2</smiles> is 4-Hydroxymethylquinoline.  It is also related to or classified as aromatic alcohol  . It is also related to or classified as quinolines .


The molecule <smiles>O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> <smiles>O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


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@H]1[C@@H]([C@H]([C@H](CO1)NC=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose. It is a conjugate acid of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-).


The molecule <smiles>[H][C@]12OC(=O)c3c(OC)c4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O</smiles> <smiles>[H][C@]12OC(=O)c3c(OC)c4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O</smiles> is Candimine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is also related to or classified as glyco-amino-acid anion .


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


The molecule <smiles>ClC=1C(=N)C=2NC(C(=O)OC)=CC=3C2C(C1N)=[N+](C3)C</smiles> <smiles>ClC=1C(=N)C=2NC(C(=O)OC)=CC=3C2C(C1N)=[N+](C3)C</smiles> is Ammosester A. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H]</smiles> <smiles>OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H]</smiles> is heptadecasphinganine.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is Epicoccin L. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCNc1nc(N)nc(Cl)n1</smiles> <smiles>CCNc1nc(N)nc(Cl)n1</smiles> is A diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of bacterial xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>O(S(O)(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> <smiles>O(S(O)(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> is A member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is a conjugate acid of 6-hydroxyindole sulfate(1-) . It is also related to or classified as indoles , aryl sulfate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)C(O)(O)C([O-])=O</smiles> <smiles>CC(C)C(O)(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2,2-dihydroxy-3-methylbutanoic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC([O-])=O</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC([O-])=O</smiles> is A glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is also related to or classified as glyco-amino-acid anion .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> is Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1(NC(=O)NC1=O)CCSC</smiles> <smiles>[C@H]1(NC(=O)NC1=O)CCSC</smiles> is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. Its functional parent is L-methionine . It is also related to or classified as L-5-monosubstituted hydantoin  .


The molecule <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.


The molecule <smiles>O=C1C=C[C@H]([C@@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> <smiles>O=C1C=C[C@H]([C@@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-Acetyl hygrophorone D12. It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>OC(C1=CC=CC=C1)C(=O)C(O)=O</smiles> <smiles>OC(C1=CC=CC=C1)C(=O)C(O)=O</smiles> is Hydroxyphenylpyruvic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)[O-])O)O)=O</smiles> <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)[O-])O)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3. It has the role of plant metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion , cyclohexenecarboxylate .


The molecule <smiles>C1=CN(OC1=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine.


The molecule <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is A carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has the role of pyrethroid ester insecticide . Its functional parent is (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid . It is also related to or classified as nitrile  . It is also related to or classified as carboxylic ester  .  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether , cyclopropanes .


The molecule <smiles>C[Si](C)(C)c1ccc(O)cc1</smiles> <smiles>C[Si](C)(C)c1ccc(O)cc1</smiles> is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4.  It is also related to or classified as phenols  . It is also related to or classified as organosilicon compound .


The molecule <smiles>C1CC[AsH]C1</smiles> <smiles>C1CC[AsH]C1</smiles> is arsolane. It is also related to or classified as saturated organic heteromonocyclic parent , arsolanes .


The molecule <smiles>C(SC)C[C@@H](C(=O)[O-])NC(=O)N</smiles> <smiles>C(SC)C[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).


The molecule <smiles>C1CCNC1</smiles> <smiles>C1CCNC1</smiles> is A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , pyrrolidines .


The molecule <smiles>NC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>NC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>ClC(C#CC#CC#CC)C(O)CO</smiles> <smiles>ClC(C#CC#CC#CC)C(O)CO</smiles> is Chondrosterin H. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1OC)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1OC)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Goyaglycoside c.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>[O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> <smiles>[O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>CC(C)CN1C2=NN(C(=C2C(=O)N(C1=O)C)C3=CC=NC=C3)CC4=CC=CC5=CC=CC=C54</smiles> is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It derives from an alloxanthine.


The molecule <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is uroporphyrinogen I. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of uroporphyrinogen I(8-) . It is also related to or classified as uroporphyrinogen .


The molecule <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of fructosyllysine . It is also related to or classified as amino-acid cation .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC(=O)/C(/C)=C\C)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC(=O)/C(/C)=C\C)C=C4)CO</smiles> is Luteolin 7-glucoside-4'-(Z-2-methyl-2-butenoate). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C</smiles> <smiles>C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C</smiles> is A member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of cardioprotective agent . It is also related to or classified as tert-butyl ester  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as thienotriazolodiazepine .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> is Maremycin D1. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC=C(C([O-])=O)C(=O)C1=[N+]=[N-]</smiles> <smiles>COC1=CC=C(C([O-])=O)C(=O)C1=[N+]=[N-]</smiles> is A monocarboxylic acid anion that is the conjugate base of cremeomycin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C12=CC(=CC=C2C=CC(O1)=O)O</smiles> <smiles>C12=CC(=CC=C2C=CC(O1)=O)O</smiles> is A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has the role of fluorescent probe . It has the role of plant metabolite . It has the role of food component . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)[NH+](C)C)O</smiles> is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline.


The molecule <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCCCC1C)C)C</smiles> <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCCCC1C)C)C</smiles> is Laingolide A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C</smiles> is tetramethrin. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as phthalimide insecticide , cyclopropanecarboxylate ester , maleimides .


The molecule <smiles>O=C1C2=C(C(O)=CC=C2)C(=O)[C@@H]3[C@]1([C@H]4OC(=O)C[C@H]4O[C@]35O[C@H](C[C@@H]([C@@H]5O)O)C)CC(=O)C</smiles> <smiles>O=C1C2=C(C(O)=CC=C2)C(=O)[C@@H]3[C@]1([C@H]4OC(=O)C[C@H]4O[C@]35O[C@H](C[C@@H]([C@@H]5O)O)C)CC(=O)C</smiles> is Griseusin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H]</smiles> <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19.  It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as C18-steroid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as a human metabolite, an anti-inflammatory agent and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).


The molecule <smiles>O=C(O)C1(O)C2(OC(CCCCC(CC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> <smiles>O=C(O)C1(O)C2(OC(CCCCC(CC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> is Desacetoxy-zaragozic acid C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)C(=O)CC1=CC(O)=CC=C1</smiles> <smiles>OC(=O)C(=O)CC1=CC(O)=CC=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-hydroxyphenyl group. It has the role of human metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-hydroxyphenylpyruvate . It is also related to or classified as phenols  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> <smiles>OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> is A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is umbelliferone . It is a conjugate acid of umbelliferone sulfate(1-) . It is also related to or classified as coumarins , aryl sulfate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is a Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-beta-D-galactosamine 6-sulfate.


The molecule <smiles>C(CCC)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> <smiles>C(CCC)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> is butyrylglutamine. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> <smiles>FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is lufenuron. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , benzoylurea insecticide , N-acylurea .


The molecule <smiles>C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C</smiles> <smiles>C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C</smiles> is A 2-isopropylmalate(2-) with S-configuration at the chiral centre. It is also related to or classified as 2-hydroxydicarboxylate(2-)  . It is also related to or classified as 2-isopropylmalate(2-)  .


The molecule <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1</smiles> <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1</smiles> is ZXI 8901. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 2-(4-hydroxyphenyl)-3-methylbutyric acid . It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine insecticide , organofluorine acaricide .


The molecule <smiles>CC(=O)OP(O)([O-])=O</smiles> <smiles>CC(=O)OP(O)([O-])=O</smiles> is an acyl monophosphate(1-) that is the conjugate base of acetyl dihydrogen phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of acetyl phosphate(2-) . It is also related to or classified as acyl monophosphate(1-)  .


The molecule <smiles>O=C1N(OC)C(=C(O)[N@+]2([C@@]1(OC3=C(C=CC(=C3)C4=C(OC(=O)C)C(OC(=O)C)=C(C5=CC=C(O)C=C5)C(=C4OC(=O)C)OC(=O)C)O2)[C@H](CC)C)[O-])[C@H](CC)C</smiles> <smiles>O=C1N(OC)C(=C(O)[N@+]2([C@@]1(OC3=C(C=CC(=C3)C4=C(OC(=O)C)C(OC(=O)C)=C(C5=CC=C(O)C=C5)C(=C4OC(=O)C)OC(=O)C)O2)[C@H](CC)C)[O-])[C@H](CC)C</smiles> is Phellodonin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C</smiles> <smiles>[H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C</smiles> is fusicoccin. It has the role of toxin . It is also related to or classified as acetate ester  .


The molecule <smiles>CC1=C(C(=C(C(=C1Cl)[O-])C/C=C(\\C)/CC/C=C(\\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O</smiles> is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.


The molecule <smiles>[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O</smiles> <smiles>[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O</smiles> is equilin sodium sulfate. Its functional parent is equilin . It is also related to or classified as steroid sulfate .


The molecule <smiles>[NH2+]1[C@@H](CC=2C=3C(NC2)=CC=CC3)CN([C@H](C1)C(C)C)C(=O)C</smiles> <smiles>[NH2+]1[C@@H](CC=2C=3C(NC2)=CC=CC3)CN([C@H](C1)C(C)C)C(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>O(C(CCCC(OC)=O)C)C(=O)C</smiles> <smiles>O(C(CCCC(OC)=O)C)C(=O)C</smiles> is Methyl 5-acetoxyhexanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)Nc1nc(N)nc(Cl)n1</smiles> <smiles>CC(C)Nc1nc(N)nc(Cl)n1</smiles> is A chloro-1,3,5-triazine that is  6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has the role of marine xenobiotic metabolite . Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C([O-])=O</smiles> <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C([O-])=O</smiles> is A ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as ketogluconate .


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


The molecule <smiles>[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11</smiles> <smiles>[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11</smiles> is diphosphooctadecatungstate(6-). It is also related to or classified as tungsten coordination entity , metal oxide cage compound .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> is Cyclo-(D-Leu-L-Trp). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)C[NH+]([C@H](C2)C(C)C)C</smiles> <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)C[NH+]([C@H](C2)C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion  . It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has the role of plant metabolite . Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as D-glucoside  . It is also related to or classified as benzoate ester , O-acyl carbohydrate .


The molecule <smiles>C/C=C(/CO)\\C1=C(C(=CC(=O)O1)OC)CO</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a member of 2-pyranones and a diol.


The molecule <smiles>C(C(C)C)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> <smiles>C(C(C)C)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> is isobutyrylglutamine. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> is N-methylpretrichodermamide B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 3,5,8,3',4'-Pentamethoxy-7-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> <smiles>[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of magnesium sulfate. It has the role of laxative . It has the role of cathartic . It is also related to or classified as magnesium salt , hydrate .


The molecule <smiles>[O-]S([O-])(=O)=O.CN\C(NCc1ccccc1)=[NH+]/C.CN\C(NCc1ccccc1)=[NH+]/C</smiles> <smiles>[O-]S([O-])(=O)=O.CN\C(NCc1ccccc1)=[NH+]/C.CN\C(NCc1ccccc1)=[NH+]/C</smiles> is bethanidine sulfate. It has the role of antihypertensive agent . Its functional parent is bethanidine . It is also related to or classified as alkylammonium sulfate .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-galactopyranose . It is also related to or classified as glycoside  .


The molecule <smiles>OC(C1=CC=CC=C1)=CC(=O)C(OC)=O</smiles> <smiles>OC(C1=CC=CC=C1)=CC(=O)C(OC)=O</smiles> is methyl 4-hydroxy-2-oxo-4-phenyl-3-butenoate. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C1OC(=CC2=C1C3(OC(C)=CC3=O)C(C4=CC(O)=C(O)C=C4)O2)/C=C/C5=CC(OC)=C(O)C=C5</smiles> <smiles>O=C1OC(=CC2=C1C3(OC(C)=CC3=O)C(C4=CC(O)=C(O)C=C4)O2)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Methylinoscavin A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O</smiles> <smiles>C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O</smiles> is a uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is a uronic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O</smiles> <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O</smiles> is (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as organobromine compound  .


The molecule <smiles>B1SBSBS1</smiles> <smiles>B1SBSBS1</smiles> is borthiin. It is also related to or classified as inorganic heterocyclic compound , inorganic aromatic compound .


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O</smiles> is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is a conjugate acid of vaccenate(1-) . It is also related to or classified as octadecenoic acid , straight-chain fatty acid .


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


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C.[Na+].[Na+]</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O</smiles> is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2O[C@@H]1C(O)(CO)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2O[C@@H]1C(O)(CO)C)C</smiles> is (2R,4bS,6aS,12bS,12cR,14aS)-2'-hydroxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1C=CC=C(C1NC(C)=O)OS(O)(=O)=O</smiles> <smiles>C=1C=CC=C(C1NC(C)=O)OS(O)(=O)=O</smiles> is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. Its functional parent is 2-aminophenol . It is a conjugate acid of 2-acetamidophenol sulfate(1-) . It is also related to or classified as acetamides , aryl sulfate , aromatic amide .


The molecule <smiles>CC(C)(C(CC1=C(C=CC(=C1)N)C(=O)OC)O)O</smiles> is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> is A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has the role of protein synthesis inhibitor . It has the role of Escherichia coli metabolite . It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It is a conjugate acid of fusidate .   It is also related to or classified as sterol ester  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , steroid antibiotic , steroid acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> is A diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It is also related to or classified as diterpenoid  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucosamine . Its functional parent is 2-amino-2-deoxy-D-glucopyranose . It is also related to or classified as amino disaccharide , primary amino compound .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is Casticin 3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=C(C(=C4C3O)O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=C(C(=C4C3O)O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1COCC[NH2+]1</smiles> <smiles>C1COCC[NH2+]1</smiles> is A secondary ammonium ion that is the conjugate acid of morpholine resulting from the protonation of the NH group. Major microspecies at pH 7.3. It is a conjugate acid of morpholine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)C(C)C</smiles> <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)C(C)C</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has the role of plant metabolite . Its functional parent is indole-3-acetic acid . It is also related to or classified as valine derivative , indoleacetic acid amide conjugate .


The molecule <smiles>C[NH2+]C[C@@H](C1=CC(=CC=C1)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine.


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C</smiles> is A beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-) . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>O=C1C=2C(C(=O)C3=C1C=C(CCC)C=C3)=CC4=C(OC)C=CC=C4C2</smiles> <smiles>O=C1C=2C(C(=O)C3=C1C=C(CCC)C=C3)=CC4=C(OC)C=CC=C4C2</smiles> is 1-methoxy-9-propyltetracene-6,11-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O</smiles> is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.


The molecule <smiles>[Na+].[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> <smiles>[Na+].[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> is the organic sodium salt of beraprost. It is used in the treatment of chronic arterial occlusive disease and primary pulmonary hypertension in Japan. 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 prostaglandin receptor agonist . It has the role of anti-inflammatory agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>OC1=CC=CC(CC(=O)C([O-])=O)=C1</smiles> <smiles>OC1=CC=CC(CC(=O)C([O-])=O)=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylpyruvic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


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


The molecule <smiles>OC(=O)CCC#C/C=C\C=C\CCCCCCCCCC#CCCC</smiles> <smiles>OC(=O)CCC#C/C=C\C=C\CCCCCCCCCC#CCCC</smiles> is 6Z,8E-tricosdien-4,19-diynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[Ru-4]1(C#[O+])(Cl)(C#[O+])(C#[O+])OC(=O)C[NH2+]1</smiles> <smiles>[Ru-4]1(C#[O+])(Cl)(C#[O+])(C#[O+])OC(=O)C[NH2+]1</smiles> is A ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has the role of mitochondrial respiratory-chain inhibitor . It has the role of antibacterial agent . It has the role of anticoagulant . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of nephroprotective agent . It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor . It is also related to or classified as ruthenium coordination entity , metal carbonyl .


The molecule <smiles>OCc1ccc(C(O)=O)c(O)c1</smiles> <smiles>OCc1ccc(C(O)=O)c(O)c1</smiles> is A monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>[H]S[H]</smiles> <smiles>[H]S[H]</smiles> is A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen. It has the role of metabolite . It has the role of toxin . It has the role of vasodilator agent . It has the role of genotoxin . It has the role of signalling molecule . It has the role of Escherichia coli metabolite . It is a conjugate acid of hydrosulfide .  It is also related to or classified as hydracid  . It is also related to or classified as gas molecular entity , sulfur hydride , mononuclear parent hydride .


The molecule <smiles>OP(=O)(O)[Se]</smiles> is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.


The molecule <smiles>B1OBOBO1</smiles> <smiles>B1OBOBO1</smiles> is boroxin. It is also related to or classified as boron molecular entity , inorganic heterocyclic compound , inorganic aromatic compound .


The molecule <smiles>O=C(OCC)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC</smiles> <smiles>O=C(OCC)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC</smiles> is Docosahexaenoic acid ethyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O.[Na+].[Na+]</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH. It is also related to or classified as organic sodium salt .


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


The molecule <smiles>[H]C(=O)c1ccc(CO)cc1O</smiles> <smiles>[H]C(=O)c1ccc(CO)cc1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. Its functional parent is salicylaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzaldehydes .


The molecule <smiles>O(C1CCCCC1)C(=O)CCCCCCC</smiles> <smiles>O(C1CCCCC1)C(=O)CCCCCCC</smiles> is Heptyl cyclohexane carboxylic acid. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C=1C=NC=C(C1)OS([O-])(=O)=O</smiles> <smiles>C=1C=NC=C(C1)OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine.


The molecule <smiles>[C@H]1(C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@H](CC4)O)C)[H])[H])[H])C)=O)O</smiles> <smiles>[C@H]1(C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@H](CC4)O)C)[H])[H])[H])C)=O)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as 2-hydroxytestosterone  . It is also related to or classified as secondary alpha-hydroxy ketone  .


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


The molecule <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH+]([C@H](C1)C(C)C)C</smiles> <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH+]([C@H](C1)C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as piperazines .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> is Homorapamycin C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O=C1C=2C(OC(C1)(O)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> <smiles>O=C1C=2C(OC(C1)(O)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> is Carbonarin I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1cccnc1</smiles> <smiles>Oc1cccnc1</smiles> is A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant. It is also related to or classified as monohydroxypyridine .


The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol.


The molecule <smiles>[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]</smiles> <smiles>[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]</smiles> is an indolizidine alkaloid that is  galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heteropentacyclic compound , indolizidine alkaloid .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is 4,5-dehydro-D-glucuronic acid . Its functional parent is N-acetyl-alpha-D-glucosamine .    It is also related to or classified as enol  . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide , glycosylglucose derivative , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> <smiles>Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C1C2=CC(C[C@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> <smiles>C1C2=CC(C[C@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy 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=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a 3',4',5,7-tetrahydroxy-3-methoxyflavone.


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1C(=O)O</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1C(=O)O</smiles> is 3-Hydroxyphthalic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C=1C=NC=C(C1)OS(O)(=O)=O</smiles> <smiles>C=1C=NC=C(C1)OS(O)(=O)=O</smiles> is A member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. Its functional parent is 3-pyridinol . It is a conjugate acid of 3-hydroxypyridine sulfate(1-) . It is also related to or classified as pyridines , aryl sulfate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> is A natural product found in Actinomadura roseola. It has the role of antineoplastic agent . It has the role of bacterial metabolite .   It is also related to or classified as anthracycline  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , tetracenequinones .


The molecule <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(OC(=O)C)(C)C</smiles> <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(OC(=O)C)(C)C</smiles> is Elaterinide.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is (-)-quinate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C1C=C(OC)[C@@](O)(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> <smiles>O=C1C=C(OC)[C@@](O)(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> is Phomaligol A1.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>C/C=C/C=C(/[C@@H](C(C([O-])=O)(C)C)O)\C</smiles> <smiles>C/C=C/C=C(/[C@@H](C(C([O-])=O)(C)C)O)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as terpenoid  . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O</smiles> is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-).


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1</smiles> is A member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has the role of metabolite . It has the role of antimutagen . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C4=C(OC)C=5CCC(OC5C=C4O)(C)C)C(=O)C3C=C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C4=C(OC)C=5CCC(OC5C=C4O)(C)C)C(=O)C3C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has the role of anti-inflammatory drug . Its functional parent is betamethasone . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid , steroid ester , fluorinated steroid .


The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)[C@@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)[C@@H](O)C1</smiles> is Kaempferol 3-(2''-galloyl-alpha-L-arabinopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> is A beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-) . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>O=C1N2C(O[C@H](C=CC)[C@@H]3[C@H]2[C@H](CCC3)C)(O)C(=O)NC1=CC4=CC=CC=C4</smiles> <smiles>O=C1N2C(O[C@H](C=CC)[C@@H]3[C@H]2[C@H](CCC3)C)(O)C(=O)NC1=CC4=CC=CC=C4</smiles> is Penicillivinacine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(=O)c1cc(O)ccc1O</smiles> <smiles>[H]C(=O)c1cc(O)ccc1O</smiles> is A dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has the role of mouse metabolite . It has the role of Penicillium metabolite . It has the role of human metabolite . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\C1=C\C</smiles> <smiles>[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\C1=C\C</smiles> is A indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-).


The molecule <smiles>O1OC(CC1C(OO)C/C=C\CC)/C=C/CCCCCCC(OC)=O</smiles> <smiles>O1OC(CC1C(OO)C/C=C\CC)/C=C/CCCCCCC(OC)=O</smiles> is methyl 10,12-epidioxy-13-hydroperoxy-8E,15Z-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .