The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])[O-])O)O)O)O)O)O)O)O</smiles> is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)C(=C9CCC([O-])=O)C)[Mg-2]735)C(C(C8C6C)=O)C(=O)OC)C(=C4C=O)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)C(=C9CCC([O-])=O)C)[Mg-2]735)C(C(C8C6C)=O)C(=O)OC)C(=C4C=O)CC)C(=C2C)C=C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having 2-deoxyglucose as the sugar component. Its functional parent is UDP-D-glucose . It is also related to or classified as UDP-sugar  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO</smiles> is Hypoletin 8-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1([C@@H]2CC[C@@H](C2)C1=C)C</smiles> is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is an enantiomer of a (-)-camphene.


The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C</smiles> is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a lignan, a member of oxolanes and a member of phenols.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is apigenin . It is a conjugate acid of apiin(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC(=C4)F)F</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC(=C4)F)F</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C([C@@H]1C(=C(C(=O)O1)[O-])O)O</smiles> is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.


The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.Cl[Zn-2](Cl)(Cl)Cl</smiles> is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has a role as a histological dye and a fluorochrome. It contains a brilliant cresyl blue(1+).


The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid.


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. Its functional parent is cellobiose . It is a conjugate acid of 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-) . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(=O)N1</smiles> is 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid. Its functional parent is 2-aminopteridin-4(3H)-one . It is a conjugate acid of 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate . It is also related to or classified as pteroic acid .


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C</smiles> is (2S,3S,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom. It is an aromatic amide, an ether, a member of benzenes and an organochlorine compound.


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)OC</smiles> is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a tropane alkaloid, a cyclic ketone, a methyl ester, an organic heterobicyclic compound and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+).


The molecule <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> is the (-)-isomer of helminthogermacrene. It has the role of animal metabolite . It is also related to or classified as helminthogermacrene  .


The molecule <smiles>[O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> <smiles>[O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is also related to or classified as organic anion .


The molecule <smiles>[28Si]</smiles> is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon.


The molecule <smiles>CCN(CC)C(C)C(=O)C1=CC=CC=C1</smiles> is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone.


The molecule <smiles>O=C(O)C1=CC=2C=C(C=CC2C(=C1)C=3C=CC(=CC3)C4(O)C5CNCC4C5)C6=CC=C(C=C6)C(F)(F)F</smiles> <smiles>O=C(O)C1=CC=2C=C(C=CC2C(=C1)C=3C=CC(=CC3)C4(O)C5CNCC4C5)C6=CC=C(C=C6)C(F)(F)F</smiles> is A member of the class of naphthoic acids that is 2-naphthoic acid substituted by 4-[(1R,5S,6r)-6-hydroxy-3-azabicyclo[3.1.1]heptan-6-yl]phenyl and 4-(trifluoromethyl)phenyl groups at positions 4 and 7, respectively. It is a P2Y14 receptor antagonist that reverses chronic neuropathic pain in a mouse model. It has the role of P2Y14 receptor antagonist . It has the role of analgesic .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid , naphthoic acid , bridged compound , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. Its functional parent is octanoyl-CoA . Its functional parent is 7-methyl-3-oxooctanoic acid . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).


The molecule <smiles>C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)O)C(=O)O)O)O)C(=O)O</smiles> is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a cinnamate ester.


The molecule <smiles>Nc1cc(ccc1O)C([O-])=O</smiles> <smiles>Nc1cc(ccc1O)C([O-])=O</smiles> is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is also related to or classified as monohydroxybenzoate , aromatic amino-acid anion .


The molecule <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).


The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C</smiles> is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes.


The molecule <smiles>CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of a precorrin-4(8-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(CC(=O)C4=C2O)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(CC(=O)C4=C2O)C5=CC=C(O)C=C5)CO</smiles> is Carthamidin 6,7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@@H](C)CO</smiles> is 3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C</smiles> is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.


The molecule <smiles>C[C@@H]1C[C@@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1</smiles> is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has a role as a tyrosine kinase inhibitor, an antifungal agent and a metabolite. It is a macrolide antibiotic, an epoxide, an enone, a cyclic ketone, a member of phenols and a member of monochlorobenzenes.


The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 2G-coumaroylrutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(OC)C=C(C)C=C3C(=O)OC)O</smiles> <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(OC)C=C(C)C=C3C(=O)OC)O</smiles> is WS-5995 D. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCCNCC1</smiles> is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent.


The molecule <smiles>C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O</smiles> is a phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a polyphenol, a secondary amino compound and a member of catechols. It derives from a tyramine. It is a conjugate base of a norbelladine(1+).


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is 7-methylguanosine 5'-phosphate(1+). Its functional parent is guanosine 5'-monophosphate . It is a conjugate acid of N(7)-methylguanosine 5'-phosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=NCCCS2</smiles> is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).


The molecule <smiles>C([C@H](CSC(CCO)(C)C)[NH3+])(=O)[O-]</smiles> <smiles>C([C@H](CSC(CCO)(C)C)[NH3+])(=O)[O-]</smiles> is A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of felinine. Major microspecies at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has the role of human metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as triol , 26-hydroxy steroid , oxysterol .


The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]</smiles> is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.


The molecule <smiles>C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranosyl and N-acetyl-D-glucosaminitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-L-fucose . Its functional parent is N-acetyl-D-glucosaminitol . It is also related to or classified as acetamides , glycosyl alditol .


The molecule <smiles>S1S[C@@]23N([C@@H]4C(OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> <smiles>S1S[C@@]23N([C@@H]4C(OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> is SCH-64875. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O</smiles> <smiles>C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O</smiles> is (2S)-carthamidin-7-methyl ether. It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


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)C4=CC=CC(C4O)O)O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-).


The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CS(=O)(=O)S3)NC2=O)/C)O)[C@H](C)O</smiles> is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)O)OC</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids.


The molecule <smiles>C1=CC(=C(C=C1O)O)S(=O)(=O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.


The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(C)NC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has the role of metabolite . Its functional parent is aldehydo-D-galactose . It is a conjugate acid of aldehydo-D-galactose 6-phosphate(2-) . It is also related to or classified as D-galactose 6-phosphate .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=CC2OC)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=CC2OC)CO</smiles> is Pedaliin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](CO)N</smiles> is an amino alcohol that is L-alanine in which the carboxy group has been reduced to the corresponding alcohol. It is an amino alcohol, a primary alcohol and a primary amino compound. It is a conjugate base of a (S)-2-aminopropan-1-ol(1+).


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O</smiles> is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glucono-1,5-lactone . It is a conjugate acid of 6-O-phosphonato-D-glucono-1,5-lactone(2-) . It is also related to or classified as aldonolactone phosphate .


The molecule <smiles>CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.


The molecule <smiles>C1=CC=C(C=C1)C(=N)N</smiles> is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid.


The molecule <smiles>CC(=O)C(=O)[C@@H](O)CO</smiles> <smiles>CC(=O)C(=O)[C@@H](O)CO</smiles> is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has the role of Escherichia coli metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as alpha-diketone .


The molecule <smiles>C1C2=CC=CC=C2C2=CC=CC=C12</smiles> <smiles>C1C2=CC=CC=C2C2=CC=CC=C12</smiles> is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives. It is also related to or classified as ortho-fused polycyclic arene , ortho-fused tricyclic hydrocarbon .


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O</smiles> is a hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has a role as an antibacterial drug. It contains a cephalexin.


The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>C(C(C(C1(C(N(C2=C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O</smiles> is a member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is a tetrahydropterin and a member of neopterins.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino nonasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen.  It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc  . It is also related to or classified as amino sugar , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])[NH3+])[NH3+])C[NH3+]</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin D acid.


The molecule <smiles>CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCCCO)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> is LSM-39431. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is 13(2)-carboxypyropheophorbide a. It is a conjugate acid of 13(2)-carboxypyropheophorbide a(2-) . It is also related to or classified as pheophorbide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O</smiles> is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine.


The molecule <smiles>CCC(O)CC(=O)C([O-])=O</smiles> <smiles>CCC(O)CC(=O)C([O-])=O</smiles> is A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. Its functional parent is hexanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion , hydroxy fatty acid anion , oxo fatty acid anion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the 7alpha-hydroxy derivative of cholesterol. It has the role of mouse metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as oxysterol .


The molecule <smiles>C[C@H](CCC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid.


The molecule <smiles>CSCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.


The molecule <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4CO)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4CO)CC)C(=C2C)C=C</smiles> is 7(1)-hydroxychlorophyllide a. Its functional parent is chlorophyllide a . It is a conjugate acid of 7(1)-hydroxychlorophyllide a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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)C4=CC=NC=C4</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)C4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-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>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC</smiles> is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester.


The molecule <smiles>C=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. It derives from an allyl alcohol and an UTP.


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


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C</smiles> is A D-quinovose (6-deoxy-D-glucose) that is D-quinovofuranose in which the anomeric centre has beta configuration. It is also related to or classified as D-quinovose  .


The molecule <smiles>CNCCC(Oc1ccccc1OC)c1ccccc1</smiles> <smiles>CNCCC(Oc1ccccc1OC)c1ccccc1</smiles> is A secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It is also related to or classified as aromatic ether , secondary amino compound .


The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O</smiles> is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.


The molecule <smiles>C(=C/C(=C(\\C(=O)O)/N)/C(=O)O)\\C=O</smiles> is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(O[C@@H]6O[C@@H]([C@H](O)[C@@]([C@H]6O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7N)OC)C)(O)C)C)C=CC5)=C(C)C=C2</smiles> <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(O[C@@H]6O[C@@H]([C@H](O)[C@@]([C@H]6O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7N)OC)C)(O)C)C)C=CC5)=C(C)C=C2</smiles> is Elsamicin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> <smiles>CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is A tetrahydropterin  that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as biopterins , tetrahydropterin .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has the role of plant metabolite .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC(C(=O)[O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-ADP-2-phosphoglyceric acid.


The molecule <smiles>CC(C)(S)CCO</smiles> <smiles>CC(C)(S)CCO</smiles> is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has the role of mammalian metabolite . It has the role of plant metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as alkanethiol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl</smiles> is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.


The molecule <smiles>CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It derives from a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a bile acid glycine conjugate and a N-acylglycine. It derives from an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C(=O)O)O)C)C</smiles> is a steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid. It derives from a zymosterol.


The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[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)NC(C)=O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[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)NC(C)=O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)O)O</smiles> is an amino tetrasaccharide comprised of a linear sequence of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked (1->3), (1->6) and (1->4). It is also related to or classified as oligosaccharide  . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC</smiles> is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite.


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(=O)CO</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(=O)CO</smiles> is doxorubicin. It has the role of Escherichia coli metabolite . 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 anthracycline  . It is also related to or classified as p-quinones , deoxy hexoside , aminoglycoside , anthracycline antibiotic , tetracenequinones .


The molecule <smiles>CC(N)C(=O)CCCCCC(O)=O</smiles> <smiles>CC(N)C(=O)CCCCCC(O)=O</smiles> is the 8-amino-7-oxo derivative of nonanoic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is nonanoic acid . It is a conjugate acid of 8-amino-7-oxononanoate . It is also related to or classified as amino acid , 7-oxo monocarboxylic acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O</smiles> is adonitoxin. Its functional parent is adonitoxigenin . It is also related to or classified as alpha-L-rhamnoside  .


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


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>CNC1=NC2=C(C(=O)N=CC=C2N1)CC3=CC(=C(C(=C3)Br)OC)Br</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9R,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NC1=CC=CC=C1</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has a role as an analgesic. It is a member of acetamides and an anilide. It derives from an acetic acid.


The molecule <smiles>C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).


The molecule <smiles>COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> <smiles>COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> is A 5-hydroxy-4',7-dimethoxyflavanone that has (S)-configuration. Its functional parent is (S)-naringenin . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as 5-hydroxy-4',7-dimethoxyflavanone  .


The molecule <smiles>CC[C@H](C)C(=O)C(O)=O</smiles> <smiles>CC[C@H](C)C(=O)C(O)=O</smiles> is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of (S)-3-methyl-2-oxovalerate . It is also related to or classified as 3-methyl-2-oxovaleric acid  .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC</smiles> is a tetramethoxyflavone that is the 5,7,3',4'-tetramethy-derivative of quercetin. It has a role as a plant metabolite. It is a tetramethoxyflavone and a member of flavonols. It derives from a quercetin.


The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]</smiles> is a hydrate that is the heptahydrate form of magnesium sulfate. It has a role as a laxative and a cathartic. It is a magnesium salt and a hydrate. It contains a magnesium sulfate.


The molecule <smiles>C(CC(=O)O)C(=O)C=O</smiles> is a dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. It derives from a valeric acid. It is a conjugate acid of a 4,5-dioxopentanoate.


The molecule <smiles>Oc1ccc(CCC([O-])=O)cc1O</smiles> <smiles>Oc1ccc(CCC([O-])=O)cc1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid. Its functional parent is UDP-alpha-D-glucuronic acid . It is a conjugate acid of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate . It is also related to or classified as UDP-sugar  .


The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>CC1=NN(C(=O)C1)C2=CC=CC=C2</smiles> is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.


The molecule <smiles>CCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> <smiles>CCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 3-sulfanylpentan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>CC(C)=CCCC(=C)C1CCC(CCC=C(C)C)=CC1</smiles> <smiles>CC(C)=CCCC(=C)C1CCC(CCC=C(C)C)=CC1</smiles> is A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 4, respectively. It is a diterpene isolated from several plant species. It has the role of volatile oil component . It is also related to or classified as cycloalkene  . It is also related to or classified as diterpene  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CNCC2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CNCC2=O</smiles> is A coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is also related to or classified as coformycins .


The molecule <smiles>C(C(S)CCO)C</smiles> <smiles>C(C(S)CCO)C</smiles> is an alkanethiol that is pentane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as alkanethiol  .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O</smiles> is a cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. It is a macrocycle and a tetrasaccharide. It derives from a nigerose and an isomaltose.


The molecule <smiles>C[C@@H](CCCCC(=O)O)O</smiles> is a 6-hydroxyheptanoic acid that has S configuration at the chiral centre. It is an enantiomer of a (6R)-6-hydroxyheptanoic acid.


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is A hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has the role of metabolite . It is a conjugate acid of descarbamoylnovobiocin(1-) .  It is also related to or classified as hexoside  . It is also related to or classified as benzamides , hydroxycoumarin , monosaccharide derivative .


The molecule <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> is A beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-D-Glcp with an alpha-configuration at the anomeric position. It is also related to or classified as beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-D-Glcp  .


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F</smiles> is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has a role as a serotonergic agonist, a serotonergic antagonist and an antidepressant. It is a member of benzimidazoles, a N-arylpiperazine, a N-alkylpiperazine and an organofluorine compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.


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


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21</smiles> is 6beta-hydroxy-17beta-estradiol. Its functional parent is 17beta-estradiol . It is also related to or classified as 6beta-hydroxy steroid .


The molecule <smiles>O.O.[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> <smiles>O.O.[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> is A hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> <smiles>CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> is the (+)-isomer of helminthogermacrene. It has the role of plant metabolite . It is also related to or classified as helminthogermacrene  .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)O)O2</smiles> is a polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a monocarboxylic acid, a cyclic ether and a polycyclic cage.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside.


The molecule <smiles>C(CCCCCCCC(CC(=O)[O-])O)CCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 3,18-dihydroxyoctadecano (3,18-dihydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3,18-dihydroxyoctadecanoic acid.


The molecule <smiles>C1CNNC1</smiles> is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane.


The molecule <smiles>CC(C)NC(=O)N(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> <smiles>CC(C)NC(=O)N(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3</smiles> is 1-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[K+].O=C1N=C([O-])C=2C=CC=CC12</smiles> <smiles>[K+].O=C1N=C([O-])C=2C=CC=CC12</smiles> is potassium phthalimide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.


The molecule <smiles>C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43C)O</smiles> is a 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a 9-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3.


The molecule <smiles>CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is a fatty acyl-AMP(1-) and a saturated fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.


The molecule <smiles>CC(C)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN3CCOCC3</smiles> is a dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has a role as a proteasome inhibitor and an antimalarial. It is a dipeptide, a sulfone, a member of morpholines and a member of indoles. It derives from a Trp-Leu.


The molecule <smiles>C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC</smiles> is a steroid acid ester, a methyl ester, an oxaspiro compound, a gamma-lactone, an organic heteropentacyclic compound, a 3-oxo-Delta(4) steroid and an epoxy steroid. It has a role as an aldosterone antagonist and an antihypertensive agent. It derives from a hydride of a pregnane.


The molecule <smiles>CC(=O)N(CCOC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CC(=O)N(CCOC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(CC1=CN=C2C=3N=CN(C3N=CN21)C4OC(CO)C(O)C4)CCCCC</smiles> <smiles>O=C(CC1=CN=C2C=3N=CN(C3N=CN21)C4OC(CO)C(O)C4)CCCCC</smiles> is A purine 2'-deoxyribonucleoside adduct formed by condensation of 4-oxo-2-nonenal with deoxyadenosine. It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC=C5O)O)O2</smiles> is a polycyclic cage that is the decarboxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>C[C@H](C(=O)O)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 the (R)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (R)-methylmalonyl-CoA(5-).


The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O</smiles> is a pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. It is a nucleoside analogue, a pyrimidine nucleoside and a pyrimidone. It derives from a cytosine.


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)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</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)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 4-fluoro-N-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4; beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end residue is beta. It has a role as an epitope.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O</smiles> is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound and an ent-kaurane diterpenoid. It is a conjugate acid of a steviol(1-).


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C</smiles> is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-phenylpyruvate. It is a tautomer of a keto-phenylpyruvic acid.


The molecule <smiles>C([C@H](CSC(C(CO)C)C)[NH3+])(=O)[O-]</smiles> <smiles>C([C@H](CSC(C(CO)C)C)[NH3+])(=O)[O-]</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 2-methyl-3-sulfanylbutan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having a 3-sulfated N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , oligosaccharide sulfate .


The molecule <smiles>CNCCCC(=O)C1=CN=CC=C1</smiles> is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O</smiles> is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. It derives from a prostaglandin F1alpha.


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)=O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)=O)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo substituent at position 11. It has the role of androgen . It has the role of human metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>OC(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> <smiles>OC(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> is A nitrobenzoic acid having the nitro group at the 3-position. It is a conjugate acid of 3-nitrobenzoate . It is also related to or classified as nitrobenzoic acid .


The molecule <smiles>OC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1</smiles> <smiles>OC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1</smiles> is A member of the class of benzophenones that is phenol substituted by a 4-fluorobenzoyl group at position 4. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzophenones .


The molecule <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. Its functional parent is (5Z,8Z,11Z,13E)-15-HETE . It is a conjugate acid of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>C[C@H](CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#25. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>[C@@H](C1=CC=CC=C1)(CO)O</smiles> <smiles>[C@@H](C1=CC=CC=C1)(CO)O</smiles> is (R)-styrene glycol. It is also related to or classified as ethanediol derivative  . It is also related to or classified as styrenes .


The molecule <smiles>COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C4CCCCC4</smiles> <smiles>COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C4CCCCC4</smiles> is 5-bromo-3-[[2-(4-cyclohexyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> <smiles>C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCNCCNCC</smiles> <smiles>CCNCCNCC</smiles> is A diazaalkane consisting of octane having the two aza groups at the 3- and 6-positions. It is also related to or classified as diazaalkane .


The molecule <smiles>C[C@H](CCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,14R)-14-hydroxypentadec-2-enoic acid . It is a conjugate acid of ascr#25(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(C(=O)N)O</smiles> is a monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a monocarboxylic acid amide and a secondary alcohol. It derives from a rac-lactic acid.


The molecule <smiles>[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> <smiles>[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> is the hydrochloride of bepridil. Its functional parent is bepridil . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@@]12NC(N)=N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O</smiles> <smiles>[H][C@@]12NC(N)=N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O</smiles> is A pyrrolopurine that is saxitoxin carrying a hydroxy substituent on the nitrogen atom at position 5. It is a sodium channel blocker that is undergoing clinical trials as a prolonged-duration local anesthetic. It has the role of toxin . It has the role of local anaesthetic . It has the role of voltage-gated sodium channel blocker . It has the role of neurotoxin . It has the role of anti-inflammatory agent . It has the role of marine metabolite . It has the role of cyanotoxin . Its functional parent is saxitoxin . It is also related to or classified as paralytic shellfish toxin  .    It is also related to or classified as alkaloid  .  It is also related to or classified as ketone hydrate  . It is also related to or classified as carbamate ester , hydroxylamines , pyrrolopurine , guanidines .


The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is A tertiary ammonium ion that is the conjugate acid of dilazep resulting from the protonation of the two amino groups of the diazepane moiety. It is a conjugate acid of dilazep . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C(=C/C(C/C=C\CCCCC)O)\C=C/C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>C(=C/C(C/C=C\CCCCC)O)\C=C/C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid . It is a conjugate acid of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1[C@H](CC)C)CCCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1[C@H](CC)C)CCCC2</smiles> is Cyclo-(D-Pipecolinyl-L-isoleucine). It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H](CCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#25. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester.


The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C(OC)CC3=O)C)CC(C)C</smiles> <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C(OC)CC3=O)C)CC(C)C</smiles> is (9E)-5,6-Dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl</smiles> <smiles>C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl</smiles> is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is also related to or classified as imidazoles , aromatic ether , monochlorobenzenes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(C(O)C3=O)C4=CC=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(C(O)C3=O)C4=CC=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> is 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH3+][C@@H](CCS)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCS)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=C\C(C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(=C\C(C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#24-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O</smiles> is an amino pentasaccharide consisting of three 2-acetamido-beta-D-glucopyranose residues, a 2-acetamido-alpha-D-glucopyranose residue and a further 2-acetamido-beta-D-glucopyranose residue joined in sequence by (1->4) glycosidic linkages. It is an amino pentasaccharide and a member of acetamides.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O</smiles> <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. Its functional parent is 5-HETE . It is a conjugate acid of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a dipeptide formed from two L-serine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-serine.


The molecule <smiles>CNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. Its functional parent is alpha-ergocryptine . It is also related to or classified as ergot alkaloid .


The molecule <smiles>CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is chloramphenicol 3-acetate. Its functional parent is chloramphenicol . It is also related to or classified as acetate ester  .


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is the L-enantiomer of idonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-idonate.


The molecule <smiles>O[C@@H]1[C@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> is Glycocholic acid hydrate. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O=C(NC)C=1N(C=NC1N(CN(C=2N=CN(C2C(=O)NC)C)C)C)C</smiles> <smiles>O=C(NC)C=1N(C=NC1N(CN(C=2N=CN(C2C(=O)NC)C)C)C)C</smiles> is Camellimidazole F. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O</smiles> <smiles>C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized eicosatetraenoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (13R)-13-hydroxymyristic acid . It is a conjugate acid of ascr#24(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phosphate.


The molecule <smiles>NN=C(C#N)C#N</smiles> <smiles>NN=C(C#N)C#N</smiles> is hydrazonomalononitrile. Its functional parent is oxomalononitrile . It is also related to or classified as nitrile  . It is also related to or classified as hydrazone  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5S,6R,9S)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[H]</smiles> <smiles>[C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has the role of Jacobaea metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCOP(=O)(O)O</smiles> is a monoalkyl phosphate epitope having ethyl as the alkyl group. It has a role as an epitope and a phosphoantigen. It is a conjugate acid of an ethyl hydrogen phosphate(1-).


The molecule <smiles>CCC(C(=O)O)N=C1C=C(OC2=C1C=C(C=C2)C)C3=CC(=C(C=C3)OC)OC</smiles> <smiles>CCC(C(=O)O)N=C1C=C(OC2=C1C=C(C=C2)C)C3=CC(=C(C=C3)OC)OC</smiles> is 2-[[2-(3,4-dimethoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]amino]butanoic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1ccnc2c(O)cccc12</smiles> <smiles>Oc1ccnc2c(O)cccc12</smiles> is quinoline-4,8-diol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as dihydroxyquinoline .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C\C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite . Its functional parent is seneciphylline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#23-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-).


The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .