The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O</smiles> is biologically active derivative of anandamide. Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>O(C1=CC(NC(CCC(O)=O)C)=C2N=CC=CC2=C1)C</smiles> <smiles>O(C1=CC(NC(CCC(O)=O)C)=C2N=CC=CC2=C1)C</smiles> is Carboxyprimaquine. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)NCCO)O)O</smiles> is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Floribundoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(N2C=3C(C(=C2)CC(O)=O)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1C(N2C=3C(C(=C2)CC(O)=O)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is Indole-3-acetyl-N-beta-D-glucose. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>CC(C)=CCC\C(C)=C\CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CO</smiles> is A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has the role of volatile oil component . It has the role of fragrance . It has the role of allergen . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-2,6-dien-1-ol  . It is also related to or classified as primary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[C@@H](C(=O)[O-])OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid.


The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC(=C1)O)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(3-hydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3-hydroxyphenyl)propanoic acid.


The molecule <smiles>N[C@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>N[C@H](Cc1c[nH]cn1)C(O)=O</smiles> is an optically active form of histidine having D-configuration. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of D-histidinate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as histidine  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)O</smiles> is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.


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


The molecule <smiles>O=S(=O)(CC(C(O)=O)SC[C@@H](C(=O)[O-])[NH3+])[O-]</smiles> <smiles>O=S(=O)(CC(C(O)=O)SC[C@@H](C(=O)[O-])[NH3+])[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-cysteine derivative .


The molecule <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1</smiles> <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CCCCC[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C=3C(O)=CC=CC3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C=3C(O)=CC=CC3)CO</smiles> is Androechin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.


The molecule <smiles>OC([O-])=O</smiles> <smiles>OC([O-])=O</smiles> is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of carbonate . It is also related to or classified as carbon oxoanion .


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


The molecule <smiles>CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C</smiles> is a secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide. It has a role as an antineoplastic agent and a matrix metalloproteinase inhibitor. It is a secondary carboxamide and a hydroxamic acid.


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


The molecule <smiles>Cn1c2c(cc3ccccc13)nc1ccccc21</smiles> <smiles>Cn1c2c(cc3ccccc13)nc1ccccc21</smiles> is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of cysteine protease inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C=O</smiles> is A monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as polyprenal  .  It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.


The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1</smiles> is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is also related to or classified as dialkyl phosphate anion .


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


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


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@@H]4OC)OC)C)=CC3C)C=C2C(=O)C5(C1(O)C(=O)C=C(OC)C5O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@@H]4OC)OC)C)=CC3C)C=C2C(=O)C5(C1(O)C(=O)C=C(OC)C5O)O</smiles> is 4,4a,11,12a-tetrahydroxy-3-methoxy-10-methyl-8-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4H-tetracene-1,5,12-trione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@]1(CCC2(C)OC2C1)C(C)=C</smiles> <smiles>[H][C@]1(CCC2(C)OC2C1)C(C)=C</smiles> is the (R)-enantiomer of limonene 1,2-epoxide. It is also related to or classified as limonene 1,2-epoxide  .


The molecule <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(O1)C3=CC=CC=C3N=C2C</smiles> <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(O1)C3=CC=CC=C3N=C2C</smiles> is N-[2-(dipropylamino)ethyl]-4-methyl-2-furo[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O</smiles> <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O</smiles> is A macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has the role of siderophore . It has the role of bacterial metabolite . It is a conjugate acid of enterobactin(6-) . It is a conjugate acid of enterobactin(1-) .   It is also related to or classified as catechols  . It is also related to or classified as crown compound  . It is also related to or classified as macrotriolide , polyphenol .


The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O</smiles> <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>[C-]#N.[C-]#N.C(=O)=[Fe]</smiles> is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity.


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


The molecule <smiles>OC(=O)CCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is nonane with two  carboxylic acid groups at positions C-1 and C-9. It has the role of metabolite . It is a conjugate acid of undecanedioic acid anion . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)O)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.


The molecule <smiles>OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructofuranose. It has the role of mouse metabolite . It is also related to or classified as D-fructofuranose  .


The molecule <smiles>[C@H]1(O)[C@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)[C@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of 6-sulfo-beta-D-quinovose(1-) . It is also related to or classified as 6-sulfo-D-quinovose  .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]</smiles> is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.


The molecule <smiles>C12(C3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> <smiles>C12(C3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> is an alpha-neoclovene. It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


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


The molecule <smiles>O=S(=O)(C=CC([O-])=O)[O-]</smiles> <smiles>O=S(=O)(C=CC([O-])=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as acrylic acid  .


The molecule <smiles>[C@]1([C@@H](CCCC(C)C)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> <smiles>[C@]1([C@@H](CCCC(C)C)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> is A member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has the role of plant metabolite . It has the role of environmental contaminant . It has the role of human urinary metabolite . It is also related to or classified as phytosterols , cholestanoid , 3-hydroxy steroid .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@@H](O)CCC([C@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@@H](O)CCC([C@H]5C2)=O)C</smiles> is Penicibrocazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a nicotinamide dinucleotide that is NADH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NADH(2-).


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO</smiles> is 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose that has alpha configuration at the anomeric centre. It is a conjugate acid of 6-sulfo-alpha-D-quinovose(1-) . It is also related to or classified as 6-sulfo-D-quinovose  .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC</smiles> is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane.


The molecule <smiles>O=C(N)C1=CN(O)[C@@H](C1)C(=O)O</smiles> <smiles>O=C(N)C1=CN(O)[C@@H](C1)C(=O)O</smiles> is Dretamycin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@]1([C@@H](CCC(C(C)C)CC)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> <smiles>[C@]1([C@@H](CCC(C(C)C)CC)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> is A member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has the role of plant metabolite . Its functional parent is coprostanol . It is also related to or classified as phytosterols , 3-hydroxy steroid .


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O</smiles> is A flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O</smiles> is a tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has a role as an antioxidant and a plant metabolite. It is a member of catechols, a tetrol and a lignan.


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


The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-fucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-fucopyranose  .


The molecule <smiles>OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(O)C=C4)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(O)C=C4)O</smiles> is major microspecies at pH 7.3. Its functional parent is pelargonidin(1-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC4=CC=CO4</smiles> <smiles>CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC4=CC=CO4</smiles> is 3-(2-furanylmethyl)-5,6-dimethyl-2-[(3-methylphenyl)methylthio]-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C</smiles> <smiles>C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C</smiles> is A member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin. It is also related to or classified as mesoporphyrins .


The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) . It is also related to or classified as alpha-D-GalpA-(1->4)-D-GalpA  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)CN)O)O)N</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a glycyl-AMP and a glycyl-AMP zwitterion.


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)NC(=O)C</smiles> is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-galactopyranose having beta configuration at the anomeric centre. It has the role of epitope . It has the role of mouse metabolite . It is also related to or classified as D-galactopyranose  .


The molecule <smiles>CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1</smiles> <smiles>CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1</smiles> is A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-yldiazenyl substituent at the 6-position. It has the role of dye . It is also related to or classified as chloro-1,3,5-triazine , monoazo compound .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-glutamine . It is a conjugate acid of gamma-Glu-Gln(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)(C)N</smiles> <smiles>CC(C)(C)N</smiles> is A primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide).


The molecule <smiles>P1(OC(CC1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> <smiles>P1(OC(CC1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> is Oleoyl 3-carbacyclic Phosphatidic Acid. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC1=NNC(=O)N(C1)\N=C\c1cccnc1</smiles> <smiles>CC1=NNC(=O)N(C1)\N=C\c1cccnc1</smiles> is A member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has the role of TRPV channel modulator . It has the role of antifeedant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as pyridines , 1,2,4-triazines .


The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. Its functional parent is myo-inositol . It is a conjugate acid of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-) . It is also related to or classified as myo-inositol tetrakisphosphate .


The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CC=C([C@@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)C(=C)C)C</smiles> is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid.


The molecule <smiles>CC1=CC(=CC=C1)NCC(=O)NNC(=S)NC2=CC=CC=C2</smiles> <smiles>CC1=CC(=CC=C1)NCC(=O)NNC(=S)NC2=CC=CC=C2</smiles> is 1-[[2-(3-methylanilino)-1-oxoethyl]amino]-3-phenylthiourea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC(N)=O)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC(N)=O)[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


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


The molecule <smiles>Clc1nc(Cl)nc(Cl)n1</smiles> <smiles>Clc1nc(Cl)nc(Cl)n1</smiles> is A chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has the role of cross-linking reagent .  It is also related to or classified as organochlorine compound  . It is also related to or classified as chloro-1,3,5-triazine .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-isoleucine. It derives from a L-threonine and a L-isoleucine.


The molecule <smiles>Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl</smiles> <smiles>Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl</smiles> is A tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has the role of mite growth regulator . It has the role of tetrazine acaricide .  It is also related to or classified as tetrazine  . It is also related to or classified as organochlorine acaricide , monochlorobenzenes .


The molecule <smiles>[H][C@]12C[C@@]3([H])CCCCN3[C@@]([H])(C1)C1=CC(OC)=C(OC)C=C1C1=CC(=CC=C1O)\C=C/C(=O)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])CCCCN3[C@@]([H])(C1)C1=CC(OC)=C(OC)C=C1C1=CC(=CC=C1O)\C=C/C(=O)O2</smiles> is A quinolizidine alkaloid isolated from the flowering plant Heimia salicifolia and exhibits anti-inflammatory properties. It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as enoate ester  . It is also related to or classified as quinolizidine alkaloid , dimethoxybenzene .


The molecule <smiles>ClC1=CC(=O)c2ccccc2C1=O</smiles> <smiles>ClC1=CC(=O)c2ccccc2C1=O</smiles> is 2-chloro-1,4-naphthoquinone.  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has the role of epitope . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc  . It is also related to or classified as amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>C1C(C=CC(C1=O)(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O)O</smiles> is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is heptadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O</smiles> is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).


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


The molecule <smiles>CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. It has a role as a PPARbeta/delta agonist and a carcinogenic agent. It is a monocarboxylic acid, a member of 1,3-thiazoles, an organofluorine compound, an aryl sulfide and an aromatic ether.


The molecule <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C/C</smiles> <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C/C</smiles> is an indole alkaloid with formula C21H24N2O3. It is a biosynthetic precursor for a variety of monoterpenoid indole alkaloids. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as enol  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1</smiles> <smiles>CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1</smiles> is propargite. It has the role of sulfite ester acaricide .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as sulfite ester .


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


The molecule <smiles>O=C1NC=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1</smiles> <smiles>O=C1NC=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1</smiles> is Acromelic acid C. It is also related to or classified as proline derivative , dicarboxylic acid , pyrrolidinecarboxylic acid .


The molecule <smiles>CC[C@@](CC(=O)O)(C(=O)O)O</smiles> is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).


The molecule <smiles>CC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)C)C3=CC=CC=C3</smiles> is a 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4. It is a diketone and a dihydropyridine.


The molecule <smiles>OC(CCCCCCCCCC)C(O)CCCCCC(O)=O</smiles> <smiles>OC(CCCCCCCCCC)C(O)CCCCCC(O)=O</smiles> is 7,8-Dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O[C@@H]1[C@H]([C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H])C(O)=O</smiles> <smiles>O[C@@H]1[C@H]([C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H])C(O)=O</smiles> is 4alpha-Carboxy-stigmasta-7,24(24(1))-dien-3beta-ol. It is a conjugate acid of 4alpha-carboxy-stigmasta-7,24(24(1))-dien-3beta-ol(1-) . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])[C@@]([C@@H]3CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin.


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])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(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])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is 7alpha,12alpha,24-trihydroxycholest-4-en-3-one. It has the role of bile acid 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 12alpha-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as phosphatidylcholine 33:1  .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>FC(F)(F)c1ccncc1C(=O)NCC#N</smiles> <smiles>FC(F)(F)c1ccncc1C(=O)NCC#N</smiles> is A pyridinecarboxamide that is  nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has the role of proinsecticide . It has the role of antifeedant . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is flumetnicam . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 5,6-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(polyunsaturated fatty acyl)ethanolamine, a N-(long-chain-acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 5,6-EET.


The molecule <smiles>OC(CCCCCCCCCC(O)=O)CCCCCCC</smiles> <smiles>OC(CCCCCCCCCC(O)=O)CCCCCCC</smiles> is 11-Hydroxystearic acid. It is a conjugate acid of 11-hydroxystearate(1-) . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NC3=CN=CC=C3</smiles> <smiles>CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NC3=CN=CC=C3</smiles> is 1-(6-methyl-2-pyridinyl)-N-(3-pyridinyl)-4-imidazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is apigenin . It is a conjugate acid of isovitexin-7-olate . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


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


The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)O</smiles> is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-).


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


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has the role of human metabolite . Its functional parent is L-glutamic acid . It is a conjugate acid of gamma-Glu-Glu(2-) . It is also related to or classified as dipeptide  .


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12</smiles> is A flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O</smiles> is a linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has the role of antioxidant . It has the role of metabolite . Its functional parent is luteolin .  It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+]</smiles> is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol. It has the role of bile acid metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC([O-])=O)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC([O-])=O)[O-]</smiles> is A peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1</smiles> is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 8,9-EET(1-)  .


The molecule <smiles>CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O</smiles> <smiles>CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O</smiles> is A member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has the role of metabolite . It is also related to or classified as pyrimidodiazepine , methyl ketone .


The molecule <smiles>C/C=C(/C)\\C(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and an enoate ester. It derives from a luteolin 7-O-beta-D-glucoside and an angelic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)OC(CO)CO)/O2)O)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2.


The molecule <smiles>[K+].[S-]C#N</smiles> <smiles>[K+].[S-]C#N</smiles> is A potassium salt which is the monopotassium salt of thiocyanic acid. It is also related to or classified as potassium salt .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CCO[C@@H](C1)C=C(C)C</smiles> is a rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is an enantiomer of a (2R,4R)-rose oxide.


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IV. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>[C@]123[C@@](CC[C@@](C1)(C)O[C@]2(C(C)C)[H])([H])[C@H](CC3)C</smiles> <smiles>[C@]123[C@@](CC[C@@](C1)(C)O[C@]2(C(C)C)[H])([H])[C@H](CC3)C</smiles> is A tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O</smiles> <smiles>C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O</smiles> is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. Its functional parent is dodecanoic acid . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>N[C@H](C[S-])C([O-])=O</smiles> <smiles>N[C@H](C[S-])C([O-])=O</smiles> is the D-enantiomer of cysteinate(2-). It has the role of fundamental metabolite . It is also related to or classified as cysteinate(2-)  .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate.


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> is isomogroside V. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O</smiles> is A  ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has the role of human metabolite . It is also related to or classified as ketogluconic 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)O)C)C</smiles> is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.


The molecule <smiles>O=C1c2ccccc2O\C1=C/c1ccccc1</smiles> <smiles>O=C1c2ccccc2O\C1=C/c1ccccc1</smiles> is A simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer).  It is also related to or classified as aurones  . It is also related to or classified as cyclic ketone .


The molecule <smiles>[C@@H]1(CC[C@]2([C@]3([C@@]1(CC[C@@](C3)(C)O2)[H])[H])C(C)C)C</smiles> <smiles>[C@@H]1(CC[C@]2([C@]3([C@@]1(CC[C@@](C3)(C)O2)[H])[H])C(C)C)C</smiles> is A tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C1CSSC1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate, a member of dithiolanes and an acyclic mixed acid anhydride. It derives from an adenosine 5'-monophosphate, a lipoic acid and an octanoic acid. It is a conjugate acid of a lipoyl-AMP(1-).


The molecule <smiles>[H][C@@]12C[C@@]3(C)C(=O)[C@@]4(C)C[C@]1(CC[C@]1([H])[C@]2(C)C=CC(=O)OC1(C)C)[C@@]31COC(=O)[C@H]1[C@H]4OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@]3(C)C(=O)[C@@]4(C)C[C@]1(CC[C@]1([H])[C@]2(C)C=CC(=O)OC1(C)C)[C@@]31COC(=O)[C@H]1[C@H]4OC(C)=O</smiles> is A meroterpenoid that is andilesin A in which the hydroxy group at position 4 is replaced by a acetyloxy group. It has the role of fungal metabolite . Its functional parent is andilesin A . It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>Cl.Cl.OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> <smiles>Cl.Cl.OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is the dihydrochloride salt of cis-flupenthixol. It has the role of geroprotector . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is 16alpha-hydroxy-beta-amyrin. Its functional parent is beta-amyrin . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.


The molecule <smiles>C1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@H]6[C@H](CCC(=O)[C@H]6C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.


The molecule <smiles>[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> <smiles>[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> is (+)-calycanthidine. Its functional parent is (+)-chimonanthine . It is also related to or classified as calycanthidine  .


The molecule <smiles>[O-]Cl</smiles> <smiles>[O-]Cl</smiles> is hypochlorite. It is also related to or classified as chlorine oxoanion , chlorine oxide , monovalent inorganic anion .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is isomogroside IV. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>C=1(C(=NN(C1O)C)C)C(C2=CC=C(C=C2Cl)Cl)=O</smiles> <smiles>C=1(C(=NN(C1O)C)C)C(C2=CC=C(C=C2Cl)Cl)=O</smiles> is A member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as acetophenones , organic hydroxy compound , pyrazole pesticide , pyrazoles .


The molecule <smiles>C1CC2C(C(=C1C)CC=C(CCCC(=CC2)C)C)(C)C</smiles> <smiles>C1CC2C(C(=C1C)CC=C(CCCC(=CC2)C)C)(C)C</smiles> is sobralene. It has the role of pheromone . It is also related to or classified as diterpene  .


The molecule <smiles>O=C1C2=C(C(=O)C=3C1=C(O)C4=C([C@@H](O)C[C@]([C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC)C3)C(O)=CC=C2O</smiles> <smiles>O=C1C2=C(C(=O)C=3C1=C(O)C4=C([C@@H](O)C[C@]([C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC)C3)C(O)=CC=C2O</smiles> is Alldimycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[N+](=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP.


The molecule <smiles>O(C[C@H](C(CO)=O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H](C(CO)=O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CC(=C[C@]2([C@@]1(C(=CC[C@H]2C(C)C)C)[H])[H])C</smiles> <smiles>C1CC(=C[C@]2([C@@]1(C(=CC[C@H]2C(C)C)C)[H])[H])C</smiles> is A member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has the role of plant metabolite . It is also related to or classified as cadinene , polycyclic olefin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>C1(=CNC=2C1=CC=CC2)\C=C\[N+]#[C-]</smiles> <smiles>C1(=CNC=2C1=CC=CC2)\C=C\[N+]#[C-]</smiles> is A 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has E (trans-) configuration. It is also related to or classified as 3-(2-isocyanovinyl)indole  .


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)[O-])O</smiles> is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid.


The molecule <smiles>CCCCOC(=O)C=C</smiles> <smiles>CCCCOC(=O)C=C</smiles> is an acrylate ester obtained by the formal condensation of the hydroxy group of  butan-1-ol with the carboxy group of  acrylic acid. Its functional parent is acrylic acid . Its functional parent is butan-1-ol . It is also related to or classified as acrylate ester .


The molecule <smiles>[Ga]</smiles> <smiles>[Ga]</smiles> is A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq. It is also related to or classified as post-transition metal atom , boron group element atom .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H](C[C@@H]3C=C(C[C@@]3([C@]4(C2=C1C(=O)O4)O)C)C)C</smiles> is a terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is a terpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.


The molecule <smiles>C1C2=CC(CC[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@H]4OS(=O)([O-])=O)[H])C)[H])C)=O</smiles> <smiles>C1C2=CC(CC[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@H]4OS(=O)([O-])=O)[H])C)[H])C)=O</smiles> is epitestosterone sulfate(1-). It is also related to or classified as steroid sulfate , androstane conjugate .


The molecule <smiles>C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2</smiles> <smiles>C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2</smiles> is A bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.


The molecule <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CC[C@H]3C(C)(C)O3)\C)\C)C</smiles> <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CC[C@H]3C(C)(C)O3)\C)\C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as epoxide  . It is also related to or classified as organic anionic group .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)/C)O)O)/C)O)O)/C)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@]([C@@H](C2)C)(CO)O)=O)CC3)[H])=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@]([C@@H](C2)C)(CO)O)=O)CC3)[H])=O</smiles> is 18-hydroxyjacobine. Its functional parent is jacobine . It is also related to or classified as pyrrolizine alkaloid .


The molecule <smiles>C12=CC(=C(C=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)[H])[H])O)OC</smiles> <smiles>C12=CC(=C(C=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)[H])[H])O)OC</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. Its functional parent is (6aR,11aR)-3,9-dihydroxypterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.


The molecule <smiles>CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> <smiles>CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> is calycanthidine. Its functional parent is chimonanthine . It is also related to or classified as aminal  . It is also related to or classified as organonitrogen heterocyclic compound , calycanthaceous alkaloid .


The molecule <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is hydrogenobyrinic acid a,c-diamide. Its functional parent is hydrogenobyrinic acid . It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(4-) . It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(2-) . It is also related to or classified as precorrin .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H]([C@@H]1O)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H]([C@@H]1O)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-deoxo-28-norcastasterone. It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as phytosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>CC(=C)C1CCC(=CC1)CO</smiles> is a limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O</smiles> is N-glycoloyl-D-mannosaminolactone. Its functional parent is 2-amino-2-deoxy-D-mannonic acid . It is also related to or classified as N-acyl-D-mannosaminolactone  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has the role of metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C1=C([C@@]2(CC[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)[H])C</smiles> <smiles>C1=C([C@@]2(CC[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)[H])C</smiles> is A tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 2. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>C12=C(N=C(C=N1)[C@@H]([C@@H](C)O)O)C(NC(=N2)N)=O</smiles> <smiles>C12=C(N=C(C=N1)[C@@H]([C@@H](C)O)O)C(NC(=N2)N)=O</smiles> is A biopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration. It is also related to or classified as biopterin  .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+]#[C-]</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+]#[C-]</smiles> is (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate. Its functional parent is L-tryptophan . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid.


The molecule <smiles>CCC1(CC)CCNC1=O</smiles> <smiles>CCC1(CC)CCNC1=O</smiles> is A pyrrolidin-2-one substituted by two ethyl groups at position 3. It has the role of geroprotector . It has the role of anticonvulsant . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1</smiles> is A  dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has the role of hapten . Its functional parent is succinic acid . It is also related to or classified as dicarboxylic acid monoamide , organic phosphonate .


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6alpha-hydroxy-28-nortyphasterol. It is also related to or classified as a C27-steroid  . It is also related to or classified as phytosteroid , 3alpha-sterol , 6alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>[H][C@@]12CC[C@H](C)\C1=C\[C@@]1(C)CCC(C)(C)[C@]1([H])C\C=C(C)/C2</smiles> <smiles>[H][C@@]12CC[C@H](C)\C1=C\[C@@]1(C)CCC(C)(C)[C@]1([H])C\C=C(C)/C2</smiles> is A tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>O=C(OC)CCC(CCCCCC(CC)C)C</smiles> <smiles>O=C(OC)CCC(CCCCCC(CC)C)C</smiles> is methyl 4,10-dimethyldodecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising a linear trisaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactosyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->6) an N-acetyl-beta-D-glucosamine residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C(\[N+]#[C-])=C/C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)NC(C)=O)O)O</smiles> <smiles>C(\[N+]#[C-])=C/C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)NC(C)=O)O)O</smiles> is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as isocyanide  . It is also related to or classified as acetamides , olefinic compound .


The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.


The molecule <smiles>O=C1C=c2cc[nH]c2=CC1=O</smiles> <smiles>O=C1C=c2cc[nH]c2=CC1=O</smiles> is indole-5,6-quinone. It has the role of mouse metabolite . It is also related to or classified as indoledione , orthoquinones .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)COS(=O)(=O)O)CO)O)O)O)O)O</smiles> is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is an oligosaccharide sulfate and an amino pentasaccharide.


The molecule <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC([O-])=O)\C)C1=O</smiles> <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC([O-])=O)\C)C1=O</smiles> is major microspecies at pH 7.3. Its functional parent is mycophenolate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> <smiles>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCC(O)C(C)\C=C(\C)/C=C/C1=C(C)C(O)=C(C)C(=O)O1</smiles> <smiles>CCC(O)C(C)\C=C(\C)/C=C/C1=C(C)C(O)=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (1Z,3Z,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dien-1-yl groups, respectively. It is a polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones , olefinic compound .


The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C(O)=O</smiles> is A sesterterpenoid with formula C25H38O2 which is isolated from the fungus Emericella variecolor. It has the role of Aspergillus metabolite . It is a conjugate acid of stellatate . It is also related to or classified as monocarboxylic acid , sesterterpenoid , polycyclic olefin , carbotricyclic compound .


The molecule <smiles>O1C(=O)C([N+]#[C-])=CC2=C1C=C(C(=C2)O)O</smiles> <smiles>O1C(=O)C([N+]#[C-])=CC2=C1C=C(C(=C2)O)O</smiles> is A hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has the role of iron chelator . It has the role of bacterial metabolite . It is also related to or classified as isocyanide  . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C</smiles> is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 38:5 that is the conjugate base of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 38:5(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine.


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


The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)[O-])CO)C)O</smiles> <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)[O-])CO)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>[O-][n+]1ccccc1</smiles> <smiles>[O-][n+]1ccccc1</smiles> is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has the role of drug metabolite . It is also related to or classified as pyridine N-oxides .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)C=CC2[C@]1(CCC(=O)C)C)CC4</smiles> <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)C=CC2[C@]1(CCC(=O)C)C)CC4</smiles> is Blazeispirol Z. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).


The molecule <smiles>O=C([O-])[C@@H]([N+]#[C-])CC=1C=CC(=CC1)O</smiles> <smiles>O=C([O-])[C@@H]([N+]#[C-])CC=1C=CC(=CC1)O</smiles> is (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate. Its functional parent is L-tyrosine . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\CCOC(OC)=O</smiles> <smiles>CC/C=C\CCOC(OC)=O</smiles> is A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has the role of flavouring agent . Its functional parent is (Z)-hex-3-en-1-ol . It is also related to or classified as carbonate ester , olefinic compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).


The molecule <smiles>O[As]([O-])([O-])=O</smiles> <smiles>O[As]([O-])([O-])=O</smiles> is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate acid of arsenate(3-) . It is also related to or classified as arsenate ion .


The molecule <smiles>CC(C)CC(N)C(O)=O.NC(Cc1ccccc1)C(O)=O.NC(Cc1ccc(O)cc1)C(O)=O.NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC(C)CC(N)C(O)=O.NC(Cc1ccccc1)C(O)=O.NC(Cc1ccc(O)cc1)C(O)=O.NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is Amino acid(Tyr-, Trp-, Phe-, Leu-). It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C</smiles> <smiles>[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C</smiles> is aristolane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[Ru]</smiles> <smiles>[Ru]</smiles> is ruthenium atom. It is also related to or classified as iron group element atom , platinum group metal atom .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-deoxo-28-nortyphasterol. It is also related to or classified as a C27-steroid  . It is also related to or classified as phytosteroid , 3alpha-sterol , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. Its functional parent is barbituric acid . Its functional parent is uridine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>[H][C@@]12CC[C@@]3([C@@H](C)CC[C@H]3C)C1=C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@@]3([C@@H](C)CC[C@H]3C)C1=C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host.  It is also related to or classified as diterpene  . It is also related to or classified as spiro compound , polycyclic olefin .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCC/C=C\CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCC/C=C\CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of an octadecenoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-octadecenoic acid. It is also related to or classified as octadecenoyl-CoA(4-)  .


The molecule <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C)CCCC(C1)=O)C)CC(C)C)C</smiles> <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C)CCCC(C1)=O)C)CC(C)C)C</smiles> is Aspochalasin V. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C(CCCCCCC)/C=C/C=O</smiles> <smiles>C(CCCCCCC)/C=C/C=O</smiles> is A 2-undecenal in which the C=C bond has E configuration. It is also related to or classified as 2-undecenal  .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C(O)=O)OCCSSCCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(O)=O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O)NC(C)=O)O)O)O)O)O)O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C(O)=O)OCCSSCCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(O)=O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O)NC(C)=O)O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy trisaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>COCC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.


The molecule <smiles>[15OH2]</smiles> is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s.


The molecule <smiles>CCCCCC\C=C\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>CCCCCC\C=C\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. Its functional parent is trans-dec-3-enoic acid . It is a conjugate acid of trans-dec-3-enoyl-CoA(4-) .  It is also related to or classified as trans-3-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> <smiles>CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of hycanthone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>Cl.C1CCN(CC1)C1(CCCCC1)C1=CC2=C(S1)C=CC=C2</smiles> <smiles>Cl.C1CCN(CC1)C1(CCCCC1)C1=CC2=C(S1)C=CC=C2</smiles> is A hydrochloride salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of hydrochloric acid. It has the role of geroprotector . It has the role of dopamine uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester and an organic heteropentacyclic compound.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O</smiles> is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has the role of antineoplastic agent . It has the role of antiprotozoal drug . It has the role of protease inhibitor . It has the role of proteasome inhibitor . Its functional parent is boronic acid . It is also related to or classified as amino acid amide , pyrazines , L-phenylalanine derivative .


The molecule <smiles>[C@@]12([C@]3([C@@H](CC(C[C@]1([C@@H](CC2)C)O)(C)C)C3)C)[H]</smiles> <smiles>[C@@]12([C@]3([C@@H](CC(C[C@]1([C@@H](CC2)C)O)(C)C)C3)C)[H]</smiles> is A tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC7OCC(O)C(C7O)O)C=C6O)O)C(=O)NCC(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC7OCC(O)C(C7O)O)C=C6O)O)C(=O)NCC(=O)O</smiles> is Pradimicin-T2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>N1(N=C(C=C1C(NC=2C(=CC(=CC2C(=O)NC)Cl)Cl)=O)Br)C=3N=CC(=CC3Cl)Cl</smiles> <smiles>N1(N=C(C=C1C(NC=2C(=CC(=CC2C(=O)NC)Cl)Cl)=O)Br)C=3N=CC(=CC3Cl)Cl</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 3,5-dichloropyridin-2-yl, bromo, and [2,4-dichloro-6-(methylcarbamoyl)phenyl]aminoacyl groups at positions 1, 3, and 5, respectively. It is an insecticide developed by Shenyang Research Institute of Chemical Industry. It has the role of insecticide . It has the role of agrochemical . It has the role of ryanodine receptor modulator . It is also related to or classified as secondary carboxamide  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazoles , chloropyridine , aromatic amide .