The molecule <smiles>COc1cc(CO)ccc1O</smiles> <smiles>COc1cc(CO)ccc1O</smiles> is A monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O</smiles> is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent.


The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C/C(=C/CC1)/C)OC(=O)C3=C)CO</smiles> is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a primary alcohol.


The molecule <smiles>CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> <smiles>CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of prodrug . It is also related to or classified as hemisuccinate , monocarboxylic acid , pyrazolidines .


The molecule <smiles>CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O</smiles> <smiles>CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O</smiles> is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase. It is also related to or classified as exiguamine .


The molecule <smiles>O1C2C3C(C4(C(C2)C(OC(C4)C=5C=COC5)=O)C)CC(O)CC3C1=O</smiles> <smiles>O1C2C3C(C4(C(C2)C(OC(C4)C=5C=COC5)=O)C)CC(O)CC3C1=O</smiles> is Diosbulbin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has the role of antioxidant . It has the role of solvent . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia galeata metabolite . It is a conjugate acid of oleate . It is also related to or classified as octadec-9-enoic acid  .


The molecule <smiles>[Pd]</smiles> <smiles>[Pd]</smiles> is chemical element (nickel group element atom) with atomic number 46. It is also related to or classified as nickel group element atom , platinum group metal atom , metal allergen .


The molecule <smiles>CNCCCC([O-])=O</smiles> <smiles>CNCCCC([O-])=O</smiles> is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. Its functional parent is butyrate . It is also related to or classified as aza fatty acid anion .


The molecule <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]</smiles> <smiles>C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , dicarboxylic acid monoanion , peptide anion .


The molecule <smiles>C(C1=C(N=C(N1)I)I)[C@@H](C(=O)O)N</smiles> is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])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)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>CCCCCC\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C\C=C/CCCCCCCC(O)=O</smiles> is an octadeca-9,11-dienoic acid having 9-cis,11-trans-stereochemistry. It is a conjugate acid of 9-cis,11-trans-octadecadienoate . It is also related to or classified as octadeca-9,11-dienoic acid  .


The molecule <smiles>CCCCCCCC(C)(CC)CC</smiles> <smiles>CCCCCCCC(C)(CC)CC</smiles> is an alkane that is decane in which the two methylene hydrogens at position 3 have been replaced by a methyl group and an ethyl group. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as alkane  .


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


The molecule <smiles>CCCCC\C=C/C\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>CCCCC\C=C/C\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 A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is cis,cis-dodeca-3,6-dienoic acid . It is a conjugate acid of (3Z,6Z)-dodecadienoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-D-Manp and an alpha-D-Manp-(1->3)-D-Manp.


The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)CO)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)CO)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A22. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I</smiles> <smiles>C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I</smiles> is A carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>O1C(O[C@@H]2C=3C(=C(O)C4=C(OC)C=C(C=C4C3)OC)CO[C@H]2C)C(O)C(O)C(C1CO)OC</smiles> <smiles>O1C(O[C@@H]2C=3C(=C(O)C4=C(OC)C=C(C=C4C3)OC)CO[C@H]2C)C(O)C(O)C(C1CO)OC</smiles> is 2-[[(3S,4R)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as hexanoyl. It has the role of metabolite . It is a conjugate acid of N-hexanoylglycinate . It is also related to or classified as N-acylglycine  .


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)C(F)(F)F)[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)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Fe+2]</smiles> is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.


The molecule <smiles>CC1=CCC(C2=CCCC(CO)C2)C1(C)C</smiles> <smiles>CC1=CCC(C2=CCCC(CO)C2)C1(C)C</smiles> is [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol. It has the role of fragrance . It is also related to or classified as primary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


The molecule <smiles>OC(=O)\C=C\C(=O)CC(=O)C(O)=O</smiles> <smiles>OC(=O)\C=C\C(=O)CC(=O)C(O)=O</smiles> is A  4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-fumarylpyruvate(2-) . It is also related to or classified as 4,6-dioxohept-2-enedioic acid  . It is also related to or classified as beta-diketone .


The molecule <smiles>C1C[C@H]([NH2+][C@@H]1CC(=O)[O-])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is a conjugate base of a (5S)-5-(carboxymethyl)-L-proline.


The molecule <smiles>[Os++]</smiles> <smiles>[Os++]</smiles> is osmium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as osmium cation , divalent metal cation .


The molecule <smiles>CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1</smiles> <smiles>C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1</smiles> is A bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is bufanolide .   It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as steroid aldehyde , 11alpha-hydroxy steroid , 14beta-hydroxy steroid , 19-oxo steroid , 5beta-hydroxy steroid , monosaccharide derivative , bufadienolide glycoside .


The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO</smiles> <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin F2alpha . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as pentol  .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).


The molecule <smiles>[Ho]</smiles> <smiles>[Ho]</smiles> is holmium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>O=C1C2=C(O)C3=C(CC(O)(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> <smiles>O=C1C2=C(O)C3=C(CC(O)(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> is Chrysanthone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> <smiles>C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion , tricarboxylic acid dianion , peptide anion .


The molecule <smiles>N(CC([O-])=O)C(CCCCC)=O</smiles> <smiles>N(CC([O-])=O)C(CCCCC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CN(C)N=NC1=C(NC=N1)C(=O)N</smiles> is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.


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)C(F)(F)F)[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)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CN)C(=O)[O-]</smiles> is a beta-amino-acid anion that is the conjugate base of beta-alanine. It has a role as a fundamental metabolite. It is a conjugate base of a beta-alanine.


The molecule <smiles>COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O</smiles> <smiles>OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=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 the role of human metabolite . Its functional parent is prostaglandin I2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as diol  . It is also related to or classified as prostaglandins I  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)C2CCC(=C)C1C2</smiles> <smiles>CC1(C)C2CCC(=C)C1C2</smiles> is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has the role of plant metabolite . It is also related to or classified as pinene  .


The molecule <smiles>O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C</smiles> <smiles>O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C</smiles> is 8'-hydroxyzearalanone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA.


The molecule <smiles>CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1</smiles> <smiles>CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A member of the class of piperidines that is TEMPO carrying a methacryloyloxy group at position 4. It has the role of polymerisation monomer . Its functional parent is TEMPO .   It is also related to or classified as enoate ester  . It is also related to or classified as piperidines , aminoxyls .


The molecule <smiles>C(NCC(O)=O)(=O)C1=C(C=CC=C1)I</smiles> <smiles>C(NCC(O)=O)(=O)C1=C(C=CC=C1)I</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a conjugate acid of 2-iodohippurate . It is also related to or classified as N-acylglycine  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzamides .


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.


The molecule <smiles>O=C/1NC(CC(=O)N)C(\C1=C\2/OC(C(C)C=C2)C(C)C)=O</smiles> <smiles>O=C/1NC(CC(=O)N)C(\C1=C\2/OC(C(C)C=C2)C(C)C)=O</smiles> is Bripiodionen. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(OC)C(O)=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)=C(OC)C(O)=C(OC)C2</smiles> is Apuleirin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=C(C=C2O)O)O</smiles> is a naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol. It is a naphthalenetetrol and a naphthohydroquinone.


The molecule <smiles>CCC(CC)CC</smiles> <smiles>CCC(CC)CC</smiles> is an alkane that is pentane substituted by an ethyl group at position 3. It has the role of bacterial metabolite . It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCCCCCC\C=C/CC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CC(O)=O</smiles> is the cis-isomer of 3-dodecenoic acid. It is also related to or classified as 3-dodecenoic acid  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a  beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is also related to or classified as flavanone 7-O-beta-D-glucoside , monosaccharide derivative .


The molecule <smiles>OCCCl</smiles> <smiles>OCCCl</smiles> is A chloroethanol carrying a chloro substituent at position 2. It has the role of xenobiotic metabolite . It is also related to or classified as chloroethanol .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C(C(F)(F)F)(Cl)Br</smiles> is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound.


The molecule <smiles>CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C</smiles> <smiles>CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C</smiles> is 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O</smiles> <smiles>C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O</smiles> is A fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has the role of antimicrobial agent . It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .


The molecule <smiles>[NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1=CNC=N1)C(=O)NCC([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of His-Gly; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C(C(C(O)=O)O)C(C)C</smiles> <smiles>C(C(C(O)=O)O)C(C)C</smiles> is A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has the role of metabolite . Its functional parent is valeric acid . It is a conjugate acid of 2-hydroxy-4-methylvalerate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as branched-chain fatty acid .


The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)CC(C)CC6C=C5C=C4O)=C(O)C=C3C2)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)CC(C)CC6C=C5C=C4O)=C(O)C=C3C2)C</smiles> is Aschernaphthopyrone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> is published in: Muhlecker W, Krautler, B, Moser D, Matile P and Hortensteiner S (2000) Breakdown of Chlorophyll: A Fluorescent Chlorophyll Catabolite from Sweet Pepper (Capsicum annuum). Helv. Chem. Acta. 83(1):278-286. There is a DOI but it includes characters I cannot enter. It is also related to or classified as primary fluorescent chlorophyll catabolite  .


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


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> is an abscisic acid  anion derived from (+)-abscisic acid.  It is also related to or classified as 2-cis-abscisate  . It is also related to or classified as apo carotenoid sesquiterpenoid .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC([H])=O)C)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>[In+3]</smiles> <smiles>[In+3]</smiles> is indium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as monoatomic indium .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[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=CC4=CC=CC=C43)[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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]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)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)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)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)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 IVA. 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>[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. Its functional parent is coenzyme A . Its functional parent is farnesoic acid . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid.


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C</smiles> is (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)c1ccc([Hg])cc1</smiles> <smiles>[O-]C(=O)c1ccc([Hg])cc1</smiles> is p-mercuribenzoate. Its functional parent is benzoate . It is also related to or classified as mercuribenzoate .


The molecule <smiles>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-]</smiles> <smiles>C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-]</smiles> is A docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has the role of immunogen . It has the role of Escherichia coli metabolite . It is a conjugate acid of O(4)-phosphonato-L-tyrosine(2-) .  It is also related to or classified as O(4)-phosphotyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(C(C([O-])=O)O)C(C)C</smiles> <smiles>C(C(C([O-])=O)O)C(C)C</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . Its functional parent is valeric acid .  It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=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)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-[(3R,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.


The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)O</smiles> is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.


The molecule <smiles>[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O</smiles> <smiles>[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O</smiles> is the hexacarboxylate anion of mellitic acid. It is also related to or classified as hexacarboxylic acid anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose.


The molecule <smiles>OC(=O)CCc1ccc(O)c(O)c1</smiles> <smiles>OC(=O)CCc1ccc(O)c(O)c1</smiles> is A monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has the role of antioxidant . It has the role of human xenobiotic metabolite . Its functional parent is 3-phenylpropionic acid . It is a conjugate acid of 3-(3,4-dihydroxyphenyl)propanoate . It is also related to or classified as (dihydroxyphenyl)propanoic acid .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+).


The molecule <smiles>NC(=O)NC(O)=O</smiles> <smiles>NC(=O)NC(O)=O</smiles> is A member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of urea-1-carboxylate . It is also related to or classified as ureas .


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> is the citrate salt of sildenafil. It has the role of vasodilator agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor . It is also related to or classified as citrate salt .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA.


The molecule <smiles>CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O</smiles> is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide.


The molecule <smiles>CN=C=S</smiles> is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator.


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the 1-O-phospho derivative of galactitol. It has the role of Escherichia coli metabolite . Its functional parent is galactitol . It is a conjugate acid of galactitol 1-phosphate(2-) . It is also related to or classified as alditol 1-phosphate , hexitol phosphate , galactitol derivative .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@@H]4[C@@]3([C@](C=5NC=6C=CC=CC6C5C4)(CC2)C)C)C)C</smiles> <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@@H]4[C@@]3([C@](C=5NC=6C=CC=CC6C5C4)(CC2)C)C)C)C</smiles> is Penochalasin I. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2).


The molecule <smiles>OC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A nitrobenzoic acid having the nitro group at the 4-position. Its functional parent is benzoic acid . It is a conjugate acid of 4-nitrobenzoate . It is also related to or classified as nitrobenzoic acid .


The molecule <smiles>C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor.


The molecule <smiles>OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12</smiles> <smiles>OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12</smiles> is indinavir sulfate. Its functional parent is indinavir . It is also related to or classified as azaheterocycle sulfate salt .


The molecule <smiles>CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C</smiles> is a quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has a role as an antineoplastic agent and an anthelminthic drug.


The molecule <smiles>S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O</smiles> <smiles>S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O</smiles> is Sulfated Dihydromenaquinone-9. It is a conjugate acid of omega-sulfo-beta-dihydromenaquinone-9 .   It is also related to or classified as organosulfonic acid  . It is also related to or classified as 1,4-naphthoquinones , menaquinones .


The molecule <smiles>Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> <smiles>Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. Its functional parent is phenylacetic acid . It is also related to or classified as azide  . It is also related to or classified as 2-nitrophenols .


The molecule <smiles>[NH3+]C[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]C[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of 3-amino-L-alanine . It is a conjugate acid of 3-amino-L-alanine zwitterion . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(OC)C=C2)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(OC)C=C2)C(O)=O</smiles> is Isoferuloyl C1-glucuronide. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O</smiles> <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O</smiles> is indicine. It is also related to or classified as carboxylic ester  . It is also related to or classified as pyrrolizines .


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 6-phosphate.


The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=C(O)C=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> <smiles>S1[C@]2(NC(=O)[C@](SC)(CC3=C(O)C=CC=C3)NC2=O)CC=4[C@H]1[C@@H](O)C=CC4</smiles> is Eutypellazine O. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is an optically inactive hexitol having meso-configuration. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as hexitol  .


The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of dermatologic drug . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is sulfanilamide .    It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines , substituted aniline , sulfonamide antibiotic .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. It is a 3-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.


The molecule <smiles>CP([O-])(=O)CCC([NH3+])C([O-])=O</smiles> <smiles>CP([O-])(=O)CCC([NH3+])C([O-])=O</smiles> is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is also related to or classified as organic anion .


The molecule <smiles>NC(C(N)=O)c1ccc(O)cc1</smiles> <smiles>NC(C(N)=O)c1ccc(O)cc1</smiles> is the amino acid amide that is the amide of 2-(p-hydroxyphenyl)glycine. Its functional parent is glycinamide . It is also related to or classified as amino acid amide .


The molecule <smiles>C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-).


The molecule <smiles>O(C1=C2C(=C(CCNC)C(OC)=C1OC)C=CC=3C2=CC(OC)=C(OC)C3)C</smiles> <smiles>O(C1=C2C(=C(CCNC)C(OC)=C1OC)C=CC=3C2=CC(OC)=C(OC)C3)C</smiles> is A phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has the role of plant metabolite .   It is also related to or classified as polyether  . It is also related to or classified as phenanthrenes , aromatic ether , secondary amino compound , phenanthrene alkaloid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disacccharide consisting of beta-D-galactopyranose and alpha-D-glucopyranose linked in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-glucose.


The molecule <smiles>CCOC(=O)CCCC(=O)OCC</smiles> is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid.


The molecule <smiles>OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O</smiles> <smiles>OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. Its functional parent is uracil . It is also related to or classified as primary alcohol  .  It is also related to or classified as hydroxyether  . It is also related to or classified as pyrimidone .


The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2C)CC=C(C)C)C(=O)C3=C1C=CC(=C3O)CC=C(C)C</smiles> <smiles>O1C2=C(C(O)=C(C(O)=C2C)CC=C(C)C)C(=O)C3=C1C=CC(=C3O)CC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C(Cl)Cl</smiles> is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40℃, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound.


The molecule <smiles>CC1=CCC(=O)O1</smiles> is an angelica lactone and a butenolide. It derives from a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone.


The molecule <smiles>N(C(N)=O)/C=C(\C(O)=O)/C</smiles> <smiles>N(C(N)=O)/C=C(\C(O)=O)/C</smiles> is A monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil. Its functional parent is uracil . Its functional parent is methacrylic acid . It is a conjugate acid of (Z)-2-methylureidoacrylate . It is also related to or classified as monocarboxylic acid , ureas .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-).


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)C[C@@]45O[C@@H]4NC6=C5C=CC=C6</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)C[C@@]45O[C@@H]4NC6=C5C=CC=C6</smiles> is Fellutanine A epoxide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has a role as a fungal metabolite. It is a diester and a (3R)-3-hydroxybutanoic acid oligomer. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate.


The molecule <smiles>P(OC[C@@H](COC(CCCCCCC)=O)O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCC)=O)O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is 1-octanoyl-sn-glycero-3-phosphocholine zwitterion. Its functional parent is octanoate . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+).


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


The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> <smiles>C(CCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> is N-lauroyl-heptadecasphingosine-1,3-cyclophosphate(1-). Its functional parent is N-lauroyl-heptadecasphingosine-1-phosphoethanolamine zwitterion . Its functional parent is N-acylheptadecasphingosine . It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine.


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a daidzein.


The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> is N-lauroyl-heptadecasphingosine-1-phosphoethanolamine zwitterion. Its functional parent is dodecanoate . It is also related to or classified as N-(acyl)-sphingosylphosphoethanolamine zwitterion  . It is also related to or classified as ceramide phosphoethanolamine zwitterion  . It is also related to or classified as organic molecular entity .


The molecule <smiles>COc1c(C)ccc(CCCCC(O)=O)c1OC</smiles> <smiles>COc1c(C)ccc(CCCCC(O)=O)c1OC</smiles> is A monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. Its functional parent is valeric acid . It is a conjugate acid of 5-(2,3-dimethoxy-4-methylphenyl)pentanoate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N</smiles> is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.


The molecule <smiles>C=1C(N(C(N(C1C(F)(F)F)C)=O)C=2C=C(C(=CC2)Cl)C(=O)OC(C(OCC=C)=O)(C)C)=O</smiles> <smiles>C=1C(N(C(N(C1C(F)(F)F)C)=O)C=2C=C(C(=CC2)Cl)C(=O)OC(C(OCC=C)=O)(C)C)=O</smiles> is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . Its functional parent is uracil .  It is also related to or classified as organofluorine compound  . It is also related to or classified as diester  . It is also related to or classified as benzoate ester , olefinic compound , monochlorobenzenes .


The molecule <smiles>C([C@@H]1O[C@@](CC1)(C=C)C)(O)(C)C</smiles> <smiles>C([C@@H]1O[C@@](CC1)(C=C)C)(O)(C)C</smiles> is A monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer).  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monoterpenoid , oxolanes , olefinic compound .


The molecule <smiles>C[C@@]12CCC(=O)OC(C1=CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, an epsilon-lactone, a beta-diketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CN(C)N=O</smiles> <smiles>CN(C)N=O</smiles> is N-nitrosodimethylamine. It has the role of geroprotector . It has the role of mutagen . It is also related to or classified as nitrosamine  .


The molecule <smiles>CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3</smiles> is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group.


The molecule <smiles>CS(=O)CCC(C(=O)O)N</smiles> is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite.


The molecule <smiles>Cc1cccc2sc3nncn3c12</smiles> <smiles>Cc1cccc2sc3nncn3c12</smiles> is A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has the role of melanin synthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as triazolobenzothiazole .


The molecule <smiles>C([C@H](CC[Se+](C)C)[NH3+])([O-])=O</smiles> <smiles>C([C@H](CC[Se+](C)C)[NH3+])([O-])=O</smiles> is an alpha-amino-acid cation resulting from the transfer of a proton from the carboxy to the amino group of Se-methyl-L-selenomethionine. Major species at pH 7.3. Its functional parent is L-selenomethionine zwitterion . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O</smiles> <smiles>Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O</smiles> is A butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position.  It is also related to or classified as catechols  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C[C@H](N)[C@@H](O)C1=CC=CC=C1</smiles> <smiles>C[C@H](N)[C@@H](O)C1=CC=CC=C1</smiles> is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2S-stereoisomer). It has the role of central nervous system stimulant . It has the role of psychotropic drug . It has the role of plant metabolite . It is also related to or classified as amphetamines , phenethylamine alkaloid .


The molecule <smiles>COc1c(C)ccc(CCCCC([O-])=O)c1OC</smiles> <smiles>COc1c(C)ccc(CCCCC([O-])=O)c1OC</smiles> is A  monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)OC</smiles> is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is a benzoate ester and a member of phenyl acetates.


The molecule <smiles>O=C(N[C@@H](CC1=CC=CC=C1)C(N)=O)[C@@H](NC(=O)C23CC4CC(C2)CC(C3)C4)CCCNC(=N)N</smiles> <smiles>O=C(N[C@@H](CC1=CC=CC=C1)C(N)=O)[C@@H](NC(=O)C23CC4CC(C2)CC(C3)C4)CCCNC(=N)N</smiles> is A dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has the role of neuropeptide FF receptor antagonist . It has the role of neuropeptide FF receptor agonist . It has the role of kisspeptin receptor agonist . Its functional parent is Arg-Ala . It is also related to or classified as dipeptide  .


The molecule <smiles>O=C1[C@](O[C@H]2OC([C@@H]3[C@H]2[C@]1(C[C@H]4[C@@](C(C(=C)C)=CC[C@]34C)(CCC(=O)O)C)C)=O)(C(=O)OC)C</smiles> <smiles>O=C1[C@](O[C@H]2OC([C@@H]3[C@H]2[C@]1(C[C@H]4[C@@](C(C(=C)C)=CC[C@]34C)(CCC(=O)O)C)C)=O)(C(=O)OC)C</smiles> is Eupeniacetal B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC</smiles> is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).


The molecule <smiles>O=C1C=C(OC)[C@H]([C@@]1(CO)C)CO</smiles> <smiles>O=C1C=C(OC)[C@H]([C@@]1(CO)C)CO</smiles> is Nigrosporione B. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@](O)(CCC)C[C@H]3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@](O)(CCC)C[C@H]3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 10beta-carbomethoxy-7,8,9,10-tetrahydro-4,6,7alpha,9alpha,11-pentahydroxy-9-propyltetracene-5,12-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:5 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.


The molecule <smiles>C1=C(C(=CC=C1C(C)(C)C)C(C)(C)C)O</smiles> <smiles>C1=C(C(=CC=C1C(C)(C)C)C(C)(C)C)O</smiles> is A member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has the role of mammalian metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as alkylbenzene  .


The molecule <smiles>CC/C=C/C=C/C(=O)[H]</smiles> <smiles>CC/C=C/C=C/C(=O)[H]</smiles> is A heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has the role of flavouring agent . It is also related to or classified as heptadienal .


The molecule <smiles>CCCCCC(=O)\C=C\C=O</smiles> <smiles>CCCCCC(=O)\C=C\C=O</smiles> is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has the role of human metabolite . It is also related to or classified as enal  . It is also related to or classified as enone  .


The molecule <smiles>CCC(C)SP(=O)(OCC)SC(C)CC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a trypanocidal drug and a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside.


The molecule <smiles>OC(CCCCCCCC)CO</smiles> <smiles>OC(CCCCCCCC)CO</smiles> is A glycol that is decane bearing two hydroxy substituents located at positions 1 and 2. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of human metabolite .  It is also related to or classified as glycol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12</smiles> <smiles>OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12</smiles> is an  aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has the role of fluorescent probe . It is also related to or classified as aminonaphthalenesulfonic acid .


The molecule <smiles>C(CCC/C=C\\CC=O)CCCC(=O)O</smiles> is a C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. It is an oxo fatty acid and an aldehyde. It derives from a cis-9-dodecenoic acid.


The molecule <smiles>ClC(C(Cl)CCl)CCl</smiles> <smiles>ClC(C(Cl)CCl)CCl</smiles> is A chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has the role of human metabolite .  It is also related to or classified as chloroalkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is the monohydrate of (+)-catechin. It has the role of geroprotector . It is also related to or classified as hydrate .


The molecule <smiles>C/C=C/C1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O</smiles> is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone.


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the pyranose form of D-galactose 6-phosphate. It has the role of metabolite . It is a conjugate acid of D-galactopyranose 6-phosphate(2-) .  It is also related to or classified as D-hexopyranose 6-phosphate  . It is also related to or classified as D-galactose 6-phosphate .


The molecule <smiles>OC(=O)CC=C(C)C</smiles> <smiles>OC(=O)CC=C(C)C</smiles> is A methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has the role of bacterial metabolite .   It is also related to or classified as short-chain fatty acid  . It is also related to or classified as volatile organic compound , monounsaturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)\C=C\c1ccccc1</smiles> <smiles>[H]C(OCC)=C1N=C(OC1=O)\C=C\c1ccccc1</smiles> is A 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>C(C(=O)NO)OP(=O)(O)O</smiles> is the hydroxamate of phosphoglycolic acid. It has a role as an EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. It is an amidoalkyl phosphate and a hydroxamic acid. It derives from a glycolic acid.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isoorientin.


The molecule <smiles>ClC(Cl)C(C(Cl)Cl)C</smiles> <smiles>ClC(Cl)C(C(Cl)Cl)C</smiles> is A chloroalkane that is propane substituted by chloro groups at positions 1,1,3 and 3, respectively. It is also related to or classified as chloroalkane  .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide  . It is also related to or classified as monoazo compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-).


The molecule <smiles>C1(=C(C=CC(=C1)C=C)C)C</smiles> <smiles>C1(=C(C=CC(=C1)C=C)C)C</smiles> is A member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as styrenes .


The molecule <smiles>CC1=CC2=CC(=O)C=C3C2=C(N1)C=C(O3)C</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a cyclic ether and an organic heterotricyclic compound.


The molecule <smiles>N[C@@H](CO)CC(O)=O</smiles> <smiles>N[C@@H](CO)CC(O)=O</smiles> is A beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is also related to or classified as beta-amino acid , hydroxy monocarboxylic acid .


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor.


The molecule <smiles>ClCC(CCl)(Cl)C</smiles> <smiles>ClCC(CCl)(Cl)C</smiles> is A chloroalkane that is 1,3-dichloropropane substituted by a chloro group and a methyl group at position 2. It is also related to or classified as chloroalkane  .


The molecule <smiles>CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of a vindoline.


The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)O</smiles> is a phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3 It is a conjugate base of a 2,6-dichlorohydroquinone.


The molecule <smiles>ClCC(CC)O</smiles> <smiles>ClCC(CC)O</smiles> is A secondary alcohol that is butan-2-ol in which one of the methyl hydrogen atoms is substituted by chlorine. It has the role of human metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O</smiles> is a long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is an oxo fatty acid, a long-chain fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid and a leukotriene B4. It is a conjugate acid of a 12-dehydro-leukotriene B4(1-).


The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1C(C)C)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@@H]1C(C)C)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> is Cristatumin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C</smiles> is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid.


The molecule <smiles>OC(\C=C\CCCCCC)C</smiles> <smiles>OC(\C=C\CCCCCC)C</smiles> is A fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has the role of human metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as volatile organic compound , medium-chain fatty alcohol , unsaturated fatty alcohol , alkenyl alcohol .


The molecule <smiles>CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C</smiles> <smiles>CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C</smiles> is A member of the class of  hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5. It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCCCC(O)=O</smiles> <smiles>CCCCCCC(O)=O</smiles> is A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has the role of plant metabolite . It is a conjugate acid of heptanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)O</smiles> is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-).


The molecule <smiles>CCCCCC(CC)(C)C</smiles> <smiles>CCCCCC(CC)(C)C</smiles> is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has the role of plant metabolite . It has the role of bacterial metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O</smiles> is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2', 4' and 5'. It has a role as a plant metabolite.


The molecule <smiles>C/C(=C\\C1=CC=CC=C1)/C=C/C=C/C=C/C=C/C(=C(\\C)/C(=O)OC)/O</smiles> is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol.


The molecule <smiles>CC(C(CC)(C)C)C</smiles> <smiles>CC(C(CC)(C)C)C</smiles> is A branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has the role of mammalian metabolite . It has the role of bacterial metabolite . It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\\C)/C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.


The molecule <smiles>C(CCC)(CC)C</smiles> <smiles>C(CCC)(CC)C</smiles> is an alkane that is hexane substituted by a methyl group at position 3. It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O=C1C(N=C2C(=O)C=3C=4C(=C(C)C=C(C4C2=O)O)C=5O[C@@H](C(C5C3O)(C)C)C)=C(O)C=6C(O)=CC(=C7C6C1=C(O)C=8C([C@@H](C)OC78)(C)C)C</smiles> <smiles>O=C1C(N=C2C(=O)C=3C=4C(=C(C)C=C(C4C2=O)O)C=5O[C@@H](C(C5C3O)(C)C)C)=C(O)C=6C(O)=CC(=C7C6C1=C(O)C=8C([C@@H](C)OC78)(C)C)C</smiles> is Phenalenone derivative. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>CC(=O)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of an O-acetyl-L-homoserine.


The molecule <smiles>C(=O)([C@@H]([NH3+])CC(CCN)Cl)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])CC(CCN)Cl)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1</smiles> <smiles>[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1</smiles> is an L-histidine derivative that is an adduct formed between the histidine molecule and (2E,4R)-4-hydroxynon-2-enal. It is also related to or classified as L-histidine derivative .


The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.


The molecule <smiles>C(=O)([C@@H](N)CC(CCN)Cl)O</smiles> <smiles>C(=O)([C@@H](N)CC(CCN)Cl)O</smiles> is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4.  It is also related to or classified as organochlorine compound  . It is also related to or classified as L-lysine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C1C=CC23CC(=C)C(CC2C1(CCCC(C(=O)NC(C(=O)O)CCC(=O)N)C)C)CC3</smiles> <smiles>O=C1C=CC23CC(=C)C(CC2C1(CCCC(C(=O)NC(C(=O)O)CCC(=O)N)C)C)CC3</smiles> is Platencin A4 (duplicated name, different than NPA005919). It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl</smiles> is a hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It contains a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol hydrochloride.


The molecule <smiles>C=1(C=CC(=CC1)NC(NC=2C=CC=C(C2)C3=NC=4C(O3)=CC=C(C4)C)=S)Cl</smiles> <smiles>C=1(C=CC(=CC1)NC(NC=2C=CC=C(C2)C3=NC=4C(O3)=CC=C(C4)C)=S)Cl</smiles> is A member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has the role of EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor . It is also related to or classified as thioureas , 1,3-benzoxazoles , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C(CC=C(C)C)C(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C(CC=C(C)C)C(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is Shearinine K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O</smiles> is a benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzazepine, a dicarboxylic acid and a lactam.


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> is Daidzein G2. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO)\C=C\CCCCCCCCCCCCC</smiles> <smiles>O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO)\C=C\CCCCCCCCCCCCC</smiles> is N-[12-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-ceramide. It is also related to or classified as ceramide  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=C)C(=O)OCCOC</smiles> is a poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d34:1). It derives from a 14-methylhexadecasphingosine and a heptadecanoic acid.


The molecule <smiles>C=1C(=C(C=C(C1)F)F)[C@@]([C@@H](C)C2=NC(=CS2)C=3C=CC(=CC3)C#N)(O)CN4C=NC=N4</smiles> <smiles>C=1C(=C(C=C(C1)F)F)[C@@]([C@@H](C)C2=NC(=CS2)C=3C=CC(=CC3)C#N)(O)CN4C=NC=N4</smiles> is A member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4). It has the role of EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor . It has the role of antileishmanial agent . It has the role of ergosterol biosynthesis inhibitor . It has the role of antifungal drug . It is also related to or classified as nitrile  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as fluorobenzenes , triazoles , 1,3-thiazoles .


The molecule <smiles>CCCCCCC(=O)O</smiles> is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate.


The molecule <smiles>[H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O</smiles> <smiles>[H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O</smiles> is A carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has the role of antibacterial drug . It has the role of drug allergen . It is also related to or classified as carbapenemcarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1CSC2=N[C@@H](CN21)C3=CC=CC=C3</smiles> is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole.


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones.


The molecule <smiles>S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O</smiles> <smiles>S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O</smiles> is N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide.  It is also related to or classified as sulfoxide  . It is also related to or classified as N-acetyl-amino acid , alanine derivative , cysteine derivative , olefinic compound .


The molecule <smiles>CO/C=C(\\C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl)/C(=O)OC</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has a role as an acaricide. It is a member of pyrimidines, a dichlorobenzene, an enol ether, an organofluorine compound, an aromatic ether, a secondary amino compound, a methyl ester and a substituted aniline.


The molecule <smiles>[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O</smiles> is iodobenzene substituted at C-2 and -4 with nitro groups.  It is also related to or classified as organoiodine compound  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-hexanoylcarnitine that has L configuration. It has a role as a human metabolite. It is an O-hexanoylcarnitine and a saturated fatty acyl-L-carnitine.


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


The molecule <smiles>CCCCCCCCCCC[C@H]([C@H](C)N)O</smiles> is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine.


The molecule <smiles>C[C@H]1COC([C@@]2([C@@H](C)[C@@H](C[C@]12[H])O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[H])=O</smiles> <smiles>C[C@H]1COC([C@@]2([C@@H](C)[C@@H](C[C@]12[H])O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[H])=O</smiles> is A terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. 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 organic heterobicyclic compound , iridoid monoterpenoid , terpene glycoside .


The molecule <smiles>C(C(CC(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.


The molecule <smiles>N[C@@H](C[NH3+])C([O-])=O</smiles> <smiles>N[C@@H](C[NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O.Cl</smiles> is a hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levobunolol(1+).


The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide F. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\C/C=C\\CCCCCO)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=C(C=C6)O)C1</smiles> is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a member of phenols.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O)O</smiles> is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid.


The molecule <smiles>CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=CC(=C4CC=C(C)C)O</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.


The molecule <smiles>C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene.


The molecule <smiles>OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A tripeptide consisting of betaAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of beta-alanine. It is also related to or classified as tripeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc and an alpha-D-Galp-(1->4)-beta-D-Galp.


The molecule <smiles>C1CC2OC2CC1C1CO1</smiles> <smiles>C1CC2OC2CC1C1CO1</smiles> is the diepoxide of 4-vinylcyclohexene. It has the role of carcinogenic agent . It is also related to or classified as epoxide  .


The molecule <smiles>CC1(CC(=O)C2=C(O1)C=C(C3=C2C=C(C=C3O)O)[O-])O</smiles> is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.


The molecule <smiles>[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O</smiles> is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups.  It is also related to or classified as organobromine compound  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid.


The molecule <smiles>C(\N)(/NCC=C(C)C)=N\CCCC(O)=O</smiles> <smiles>C(\N)(/NCC=C(C)C)=N\CCCC(O)=O</smiles> is 4-[(E)-{amino[(3-methylbut-2-en-1-yl)amino]methylidene}amino]butanoic acid. Its functional parent is gamma-amino acid . Its functional parent is isoprene . Its functional parent is 4-guanidinobutyric acid . It is also related to or classified as guanidines .


The molecule <smiles>OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is also related to or classified as tripeptide  . It is also related to or classified as 2-nitrophenols .