The molecule <smiles>[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is an altrarate(1-) that is the conjugate base of D-altraric acid. It is a conjugate acid of D-altrarate(2-) . It is also related to or classified as altrarate(1-) .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(5-phenylpentyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC</smiles> <smiles>COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC</smiles> is A heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group.  It is also related to or classified as tertiary amine  . It is also related to or classified as isoquinoline alkaloid , organic heteropentacyclic compound .


The molecule <smiles>[O-]C([C@H](CCCCNC(N)=[NH2+])[NH3+])=O</smiles> <smiles>[O-]C([C@H](CCCCNC(N)=[NH2+])[NH3+])=O</smiles> is A guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of L-homoarginine . It is also related to or classified as guanidinium ion  .


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


The molecule <smiles>CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O</smiles> is a glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is a glycolipid and an alpha-L-rhamnoside. It is a conjugate acid of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O</smiles> is a trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has a role as a metabolite. It is a trimethoxyflavone and a trihydroxyflavone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has the role of epitope . It has the role of bacterial metabolite . It is a conjugate acid of methoxy mycolate . It is also related to or classified as ultra-long-chain fatty acid  . It is also related to or classified as mycolic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O</smiles> is the 6-O-phospho derivative of dihydrostreptomycin. It derives from a dihydrostreptomycin. It is a conjugate base of a dihydrostreptomycin 6-phosphate(1+).


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.


The molecule <smiles>Cc1ncc(CO)c(C([O-])=O)c1O</smiles> <smiles>Cc1ncc(CO)c(C([O-])=O)c1O</smiles> is A pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is isonicotinate . It is also related to or classified as pyridoxate , vitamin B6 .


The molecule <smiles>CCC1(CCC(C)C)C(=O)NC(=O)NC1=O</smiles> <smiles>CCC1(CCC(C)C)C(=O)NC(=O)NC1=O</smiles> is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties. It is also related to or classified as barbiturates  .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)[O-]</smiles> is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone.


The molecule <smiles>CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCC[NH+](CC)CC.[Cl-]</smiles> is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It contains a cinchocaine.


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


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group. It has the role of epitope . It is a conjugate acid of keto mycolate . It is also related to or classified as mycolic acid .


The molecule <smiles>CCNC(C)CC1=CC2=C(C=C1)OCO2</smiles> is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively.


The molecule <smiles>CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> <smiles>CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has the role of radioopaque medium .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids .


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


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](OC1O)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](OC1O)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is L-fucopyranose . It is also related to or classified as glycosylfucose .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O</smiles> is A disaccharide formed by an alpha1->3 glycosidic linkage between N-acetyl-L-galactosaminuronic acid and N-acetylquinovosamine. Its functional parent is N-acetyl-D-quinovosamine . It is also related to or classified as amino disaccharide .


The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is nonaprenyl. It has a role as a mammalian metabolite. It is an ubiquinol and a polyprenylhydroquinone.


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\CCCCCCCC(=O)O</smiles> is an optically active form of vernolic acid having (12S,13R)-configuration. It is a vernolic acid and an oxylipin. It is an enantiomer of a (-)-vernolic acid.


The molecule <smiles>Cc1ncc2COC(=O)c2c1O</smiles> <smiles>Cc1ncc2COC(=O)c2c1O</smiles> is 4-pyridoxolactone. Its functional parent is 4-pyridoxic acid . It is also related to or classified as lactone  . It is also related to or classified as furopyridine .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has a role as a plant metabolite.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O4)O)N</smiles> is a 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, an adenosine bisphosphate and an adenyl ribonucleotide. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O</smiles> is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.


The molecule <smiles>C1=CC(C[C@@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)N)=CC=C1O</smiles> <smiles>C1=CC(C[C@@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)N)=CC=C1O</smiles> is A dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of an oleoyl-CoA(4-).


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC=O</smiles> is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. Its functional parent is D-glucose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O[C@H]6[C@H]([C@@H]([C@H]([C@H](O6)C(=O)O)O)O)O</smiles> is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway.


The molecule <smiles>[O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O</smiles> is dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group. It is also related to or classified as organic anion .


The molecule <smiles>[H]C(=O)C(C)C</smiles> <smiles>[H]C(=O)C(C)C</smiles> is A member of the class of propanals that is propanal substituted by a methyl group at position 2. It has the role of Saccharomyces cerevisiae metabolite .  It is also related to or classified as 2-methyl-branched fatty aldehyde  . It is also related to or classified as propanals .


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


The molecule <smiles>O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O</smiles> is A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of shikimate . It is also related to or classified as cyclohexenecarboxylic acid , hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C7=CN(C(=O)C=C7)C)C</smiles> is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene alkaloid, a member of methylpyridines, a pyridone, a macrolide, an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid. It derives from an evonine.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(O)=O</smiles> is A tripeptide composed of L-alanine, L-leucine and L-alanine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of catechols and a cinnamate ester. It derives from a trans-caffeic acid.


The molecule <smiles>CC1=CCC(CC1O)C(=C)C</smiles> is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA.


The molecule <smiles>C(=C\\N)\\C(=O)O</smiles> is a monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. It derives from an acrylic acid. It is a conjugate acid of a (Z)-3-aminoacrylate.


The molecule <smiles>CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has the role of intercalator . It has the role of fluorochrome . It is also related to or classified as phenanthridines .


The molecule <smiles>OC[C@@H](O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration. Its functional parent is erythritol . It is a conjugate acid of D-erythritol 1-phosphate(2-) . It is also related to or classified as alditol 1-phosphate .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has the role of epitope . It has the role of antigen . It is also related to or classified as alpha-D-GalpNAc-(1->3)-D-GalpNAc  .


The molecule <smiles>CC1=C(C(CCC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is a conjugate base of a 4-(beta-D-glucopyranuronosyloxy)retinoic acid.


The molecule <smiles>CC(C)([C@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S</smiles> is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.


The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)O</smiles> is a bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has a role as an Aspergillus metabolite. It is a conjugate acid of a desertorin A(1-).


The molecule <smiles>C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2</smiles> is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-).


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate. It has the role of human metabolite . It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).


The molecule <smiles>C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4</smiles> is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles.


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1</smiles> is A C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has the role of metabolite . Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone . It is a conjugate acid of isoscoparin-7-olate .  It is also related to or classified as monomethoxyflavone  . It is also related to or classified as C-glycosyl compound , trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC=O</smiles> is a dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Met-Met.


The molecule <smiles>O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is the furanose form of D-tagatose 1,6-bisphosphate. Its functional parent is D-tagatofuranose . It is a conjugate acid of D-tagatofuranose 1,6-bisphosphate(4-) . It is also related to or classified as D-tagatose 1,6-bisphosphate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a hexadecanoic acid.


The molecule <smiles>COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1</smiles> <smiles>COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1</smiles> is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. Its functional parent is methyl L-tyrosinate . It is a conjugate acid of L-tyrosine methyl ester 4-sulfate(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as L-tyrosine derivative , O-sulfoamino acid .


The molecule <smiles>CC(C)[C@H](N)C(O)=O</smiles> <smiles>CC(C)[C@H](N)C(O)=O</smiles> is the L-enantiomer of valine. It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-valinate .  It is also related to or classified as valine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as pyruvate family amino acid , proteinogenic amino acid .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4)O)O)CO)O)O)O</smiles> is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone.


The molecule <smiles>C1=CC(=C(C=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.


The molecule <smiles>Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 6-methylformycin A. Its functional parent is formycin A . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F</smiles> is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O</smiles> is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>OC[C@H](O)C(=O)CO</smiles> <smiles>OC[C@H](O)C(=O)CO</smiles> is L-erythrulose. It has the role of human metabolite . It is also related to or classified as erythrulose  .


The molecule <smiles>C1=CC(=C(C=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)COC(=O)CC(=O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a quercetin O-glucoside, a malonate ester, a beta-D-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.


The molecule <smiles>Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has the role of fundamental metabolite . It is a conjugate acid of adenosine 5'-monophosphate . It is also related to or classified as organic cation .


The molecule <smiles>OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O</smiles> is L-xylono-1,4-lactone. Its functional parent is L-xylonic acid . It is also related to or classified as xylonolactone .


The molecule <smiles>COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O</smiles> is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.


The molecule <smiles>CNC1(CCCCC1=O)C2=CC=CC=C2Cl</smiles> is a member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid containing fifteen-carbon atoms. It has the role of plant metabolite . It has the role of food component . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of pentadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(C)(C=C)O)CCC=C2C)C</smiles> is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is a diterpenoid, a member of octahydronaphthalenes and a tertiary allylic alcohol.


The molecule <smiles>C/1CC2=C(\C1=N/O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C</smiles> <smiles>C/1CC2=C(\C1=N/O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C</smiles> is an N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine in which the oxime group has Z configuration. It is also related to or classified as N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.


The molecule <smiles>OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is the furanose form of D-tagatose 6-phosphate. It is a conjugate acid of D-tagatofuranose 6-phosphate(2-) . It is also related to or classified as D-tagatose 6-phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-]</smiles> is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.


The molecule <smiles>COC(C(Cl)Cl)(F)F</smiles> is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has a role as an inhalation anaesthetic, a non-narcotic analgesic, a hepatotoxic agent and a nephrotoxic agent. It is an organofluorine compound, an organochlorine compound and an ether.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> is A xylose of ring-opened form having L-configuration. It is also related to or classified as L-xylose .


The molecule <smiles>C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=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 a C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA.


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O</smiles> is an alkyl diphosphate having bromohydrin as the alkyl group. It has a role as a phosphoantigen. It is an alkyl diphosphate and an organobromine compound.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is guanosine . It is also related to or classified as purines 2'-deoxy-D-ribonucleoside  . It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OC(O6)(C)C</smiles> is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. Its functional parent is benzoate . It is also related to or classified as 4-hydroxy-3-polyprenylbenzoate .


The molecule <smiles>C[C@@H](CC[C@H](C(C)C)O)CC(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid.


The molecule <smiles>[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is A zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has the role of Escherichia coli metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine 20:4 resulting from the formal condensation of carboxy group of arachidonic acid with the amino group of ethanolamine. It has the role of neurotransmitter . It has the role of vasodilator agent . It has the role of human blood serum metabolite . Its functional parent is arachidonic acid . It is also related to or classified as N-acylethanolamine 20:4  . It is also related to or classified as endocannabinoid .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O</smiles> is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O</smiles> is a dipeptide formed from L-histidine and L-proline residues. It has a role as a metabolite. It is a tautomer of a His-Pro zwitterion.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-octadecenoyloxy]octadecanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as very long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 24:0  . It is also related to or classified as 2-saturated fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1</smiles> is A pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a conjugate acid of 7-carboxylato-7-deazaguanine . It is also related to or classified as monocarboxylic acid , pyrrolopyrimidine .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)O</smiles> is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>CC1(CCC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C</smiles> is a prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a member of pterocarpans and a member of phenols.


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](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OS(=O)(=O)O)O)O)NC(=O)C)O)CO)O)O)O)O)O</smiles> is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.


The molecule <smiles>C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O</smiles> <smiles>C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O</smiles> is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of (R)-imazamox(1-) . It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid  .


The molecule <smiles>CN(C)C(=O)[C@H]1CC2(CCC1CC2)NC(=O)OCC3=CC=C(C=C3)C(=O)O</smiles> is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.


The molecule <smiles>CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(O)=O</smiles> <smiles>CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(O)=O</smiles> is A tripeptide consisting of L-methionine, L-phenylalanine and L-methionine residues joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-phenylalanine . It is also related to or classified as tripeptide  .


The molecule <smiles>C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O</smiles> <smiles>C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=C(C=NN(C1=O)C2=CC(=C(C=C2F)Cl)OCC(=O)O)C(F)(F)F</smiles> is a ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes.


The molecule <smiles>CC(C)C</smiles> <smiles>CC(C)C</smiles> is an alkane that is propane substituted by a methyl group at position 2. It has the role of food propellant . It has the role of refrigerant .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity .


The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)O)O</smiles> is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-]</smiles> is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It derives from a fluorescin. It is a conjugate base of a rose bengal free acid.


The molecule <smiles>C1=CC=C(C(=C1)N)O</smiles> is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite.


The molecule <smiles>NC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>NC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. Its functional parent is 7-formamidino-7-deazaguanine . It is also related to or classified as 7-deazaguanine ribonucleoside .


The molecule <smiles>C/C(=C\\C=O)/CC/C=C(\\C)/CO</smiles> is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.


The molecule <smiles>C(=O)OP(=O)(O)[O-]</smiles> is an acyl monophosphate(1-). It is a conjugate base of a formyl dihydrogen phosphate. It is a conjugate acid of a formyl phosphate(2-).


The molecule <smiles>C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.


The molecule <smiles>CCC1=CC=CC(=C1N2C(COCC2=O)C)C</smiles> is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam.


The molecule <smiles>C(=O)(C(=O)[O-])N</smiles> is a monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is a conjugate base of an oxamic acid.


The molecule <smiles>CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O</smiles> is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.


The molecule <smiles>Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> <smiles>Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has the role of geroprotector . It has the role of antioxidant . It has the role of metabolite . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is a conjugate acid of fisetin(1-) . It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>C(/C=C\\C=C(\\C(=O)O)/O)C(=O)O</smiles> is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a (4Z)-2-oxohept-4-enedioic acid.


The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. Its functional parent is oleandomycin . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C</smiles> is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine.


The molecule <smiles>C=1C=C(C=CC1O)F</smiles> <smiles>C=1C=C(C=CC1O)F</smiles> is A fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as fluorophenol .


The molecule <smiles>CSCC[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a L-methionine. It is an enantiomer of a D-methioninate.


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCC(O)=O</smiles> is the cis isomer of vaccenic acid. It is a conjugate acid of cis-vaccenate(1-) . It is also related to or classified as vaccenic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-monolauroylglycerol, a 3-acyl-sn-glycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-sn-glycerol.


The molecule <smiles>C(CCCCCCCC)CCC([O-])=O</smiles> <smiles>C(CCCCCCCC)CCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as omega-methyl-medium-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 12:0  . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as omega-methyl fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid.


The molecule <smiles>CCI</smiles> <smiles>CCI</smiles> is an iodoalkane that is ethane substituted by an iodo group. It is also related to or classified as iodoalkane  .


The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)C(=O)CO</smiles> is L-xylulose. 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 xylulose  .


The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)O</smiles> is a hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a hydroxy-amino acid. It is a tautomer of a 4-hydroxy-L-threonine zwitterion.


The molecule <smiles>CC(=O)OO</smiles> <smiles>CC(=O)OO</smiles> is A peroxy acid that is acetic acid in which the OH group is substituted by a hydroperoxy group. It is a versatile oxidising agent that is used as a disinfectant. It has the role of disinfectant . It has the role of oxidising agent . Its functional parent is acetic acid . It is also related to or classified as a peroxy acid  .


The molecule <smiles>COC1=C(C(=O)C2=C(C1=O)C=CC(=O)O2)O</smiles> is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form).


The molecule <smiles>c1c[nH]cn1</smiles> <smiles>c1c[nH]cn1</smiles> is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate acid of imidazolide . It is also related to or classified as imidazole  .


The molecule <smiles>C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=CC(=NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C6=C4C=CC(=C6)S(=O)(=O)O</smiles> is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O</smiles> is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-alpha-D-galacturonic acid. It has the role of mouse metabolite . Its functional parent is alpha-D-galacturonic acid . It is a conjugate acid of UDP-alpha-D-galacturonate(3-) . It is also related to or classified as UDP-D-galacturonic acid .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine.


The molecule <smiles>[NH3+]CCc1ccc(O)cc1</smiles> <smiles>[NH3+]CCc1ccc(O)cc1</smiles> is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has the role of neurotransmitter . It has the role of human metabolite . It is a conjugate acid of tyramine . It is also related to or classified as monoamine molecular messenger , ammonium ion derivative .


The molecule <smiles>CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O</smiles> is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HPETE.


The molecule <smiles>CCCC(O)CC(=O)OCC</smiles> <smiles>CCCC(O)CC(=O)OCC</smiles> is A fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. Its functional parent is 3-hydroxyhexanoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z)-icosatrienoyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of alpha-L-fucose,N-acetyl-beta-D-galactosamine and N-acetyl-D-glucosamine residues joined in sequence by (1->3)- and (1->4)-linkages respectively. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@H](C[NH3+])O</smiles> is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)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)OCCCN)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a D-glucosyl residue beta-linked to a 3-aminopropyl group and which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). Its conjugation to the carrier protein CRM197 elicits an immune response to type III Group B Streptococcus (GBSIII) indicating that it may suffice as a synthetic vaccine antigen. It is an amino hexasaccharide and a glycoside. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O</smiles> is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.


The molecule <smiles>C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C</smiles> is a macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has a role as a marine xenobiotic metabolite. It is an organosiloxane and a macrocycle.


The molecule <smiles>OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the 5-O-phospho derivative of L-xylulose. It has the role of Escherichia coli metabolite . Its functional parent is L-xylulose . It is a conjugate acid of L-xylulose 5-phosphate(2-) . It is also related to or classified as xylulose 5-phosphate .


The molecule <smiles>CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O</smiles> is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has the role of carbohydrate allergen . It is also related to or classified as paucimannose N-glycan , amino pentasaccharide .


The molecule <smiles>C/C=C/1\\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O</smiles> is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from a spartioidine.


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose.


The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-fucopyranose having alpha-configuration at its anomeric centre. It has the role of allergen . It is also related to or classified as D-fucopyranose  .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O</smiles> is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)O)O</smiles> is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has a role as an Aspergillus metabolite. It is a member of phenols, an anthracenone, a tertiary alcohol, a beta-hydroxy ketone and a polyketide.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has the role of allergen . It is also related to or classified as high-mannose oligosaccharide , amino hexasaccharide .


The molecule <smiles>N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O</smiles> <smiles>N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O</smiles> is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has the role of AMPA receptor agonist . Its functional parent is uracil . It is also related to or classified as organofluorine compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>COC1=C(C=CC(=C1)O)N=NC(=O)CC2=CC=CC=C2</smiles> is a quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a hydrazone, a carbohydrazide and a quinone imine. It derives from a 1,4-benzoquinone imine.


The molecule <smiles>N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O</smiles> is A 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has the role of Escherichia coli metabolite . It is a conjugate acid of LL-2,6-diaminopimelate(2-) . It is also related to or classified as 2,6-diaminopimelic acid  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol.


The molecule <smiles>C=[N+]=[N-]</smiles> is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent and a poison.


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-]</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is an amidobenzoate and a monohydroxybenzoate. It derives from a 4-acetamidosalicylic acid.


The molecule <smiles>C1CC=C2[C@](C1)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]</smiles> <smiles>C1CC=C2[C@](C1)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]</smiles> is ML-236C. It has the role of antiatherosclerotic agent . It has the role of antimicrobial agent . It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor . It has the role of antilipemic drug . It has the role of anticholesteremic drug . It has the role of fungal metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hexahydronaphthalenes , 2-pyranones , carbobicyclic compound .


The molecule <smiles>C(CNC(=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine.


The molecule <smiles>NCCCNCCCCNCCCN</smiles> <smiles>NCCCNCCCCNCCCN</smiles> is A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has the role of antioxidant . It has the role of immunosuppressive agent . It has the role of fundamental metabolite . It is also related to or classified as tetramine , polyazaalkane .


The molecule <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> is Sorbicatechol A.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)C)C)C.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)N)C</smiles> is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N</smiles> is an aromatic amine that is the 4-amino derivative of diphenylamine. It has a role as an allergen. It is a secondary amino compound and an aromatic amine. It derives from a diphenylamine.


The molecule <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has the role of Escherichia coli metabolite . It is a conjugate acid of fructosyllysinate . It is also related to or classified as fructosamine  . It is also related to or classified as glyco-amino acid .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).


The molecule <smiles>OC(=O)C(=O)C=Cc1c(O)cc([nH]c1=O)C(O)=O</smiles> <smiles>OC(=O)C(=O)C=Cc1c(O)cc([nH]c1=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. Its functional parent is picolinic acid . It is a conjugate acid of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate . It is also related to or classified as oxo dicarboxylic acid , pyridone .


The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> <smiles>CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2R,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-).


The molecule <smiles>[H]C(=CCCCCCCC)C(O)=O</smiles> <smiles>[H]C(=CCCCCCCC)C(O)=O</smiles> is A decenoic acid having its double bond in position 2. It is also related to or classified as decenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CN1C2=CC=CC=C2C(C3=CC=CC=C31)(C#N)C(=O)NCCC(=O)O</smiles> is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten.


The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O</smiles> <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone III. It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as clavulone .


The molecule <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C(O)=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O</smiles> <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(N[C@H](C(O)=O)CC(C)C)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC5=CC=C(C=C5)O)=O)C(C)C)=O</smiles> is A ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin converting enzyme (ACE) through cleavage of the two terminal amino acids. It has the role of neurotransmitter agent . It has the role of human metabolite . It is also related to or classified as angiotensin .


The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> is Tanzawaic acid H. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is sodium cyanotriphenylborate. It is also related to or classified as organic sodium salt , tetraorganoborate salt .


The molecule <smiles>C1=C(C=C(C(=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.


The molecule <smiles>NC1CC1</smiles> <smiles>NC1CC1</smiles> is A primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has the role of mouse metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>[13C](=O)(N)N</smiles> is a (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is a (13)C-modified compound and a one-carbon compound.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone II. It has the role of antineoplastic agent . It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as clavulone .


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-).


The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)O</smiles> is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a hydroxypyridine, a pyridone and an enol. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).


The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC(=CC=2C1=C(O)C=C(O)C2)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C[C@H](OC(=O)C[C@H](OC(=O)C4=C(O)C=C(O)C=C4C[C@H](OC(=O)C[C@H](O)C)C)C)C)C</smiles> <smiles>O=C1OC(=CC=2C1=C(O)C=C(O)C2)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C[C@H](OC(=O)C[C@H](OC(=O)C4=C(O)C=C(O)C=C4C[C@H](OC(=O)C[C@H](O)C)C)C)C)C</smiles> is Ascotrichester C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen 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](O[C@@H]([C@H]2O)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O</smiles> is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.


The molecule <smiles>CCOCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.


The molecule <smiles>O=C1O[C@H](/C(=C/[C@H]2C[C@@H](O)[C@H](O)CC2)/C)[C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]([C@H]3O[C@](CC(N4[C@H]1CCCC4)=O)(O)[C@@H](C[C@@H]3OC)C)OC)C)C)CC=C)C</smiles> <smiles>O=C1O[C@H](/C(=C/[C@H]2C[C@@H](O)[C@H](O)CC2)/C)[C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]([C@H]3O[C@](CC(N4[C@H]1CCCC4)=O)(O)[C@@H](C[C@@H]3OC)C)OC)C)C)CC=C)C</smiles> is 9-Deoxo-31-O-demethyl FK506. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> <smiles>CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> is cortancyl. Its functional parent is prednisone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as acetate ester  . It is also related to or classified as 11-oxo steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , steroid ester .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)[O-]</smiles> is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.


The molecule <smiles>C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C(=O)C=CC4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone.


The molecule <smiles>[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> <smiles>[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride , aminoacridines .


The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O[C@H]5C[C@H]([C@H]([C@@H](O5)C)O)N)O</smiles> is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.


The molecule <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)=[N+]=[N-])C</smiles> <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)=[N+]=[N-])C</smiles> is A80915D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate.


The molecule <smiles>CC(=O)CCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-5'-oxoaverantin.


The molecule <smiles>COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl</smiles> <smiles>COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl</smiles> is Dacthal. It is also related to or classified as methyl ester  . It is also related to or classified as diester  .


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C(O)=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C(O)=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> is A 12 amino acid peptide fragment of neurotensin. It has the role of human metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(C)C</smiles> <smiles>O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(C)C</smiles> is Kobutimycin A.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C1CCN(C(C1)C(=O)O)O</smiles> is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid.


The molecule <smiles>C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)O)/O</smiles> is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.


The molecule <smiles>O=C1O[C@H]([C@@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)O)[C@@]4(C2)C(=O)O[C@@H](C4)O)CC=C1</smiles> <smiles>O=C1O[C@H]([C@@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)O)[C@@]4(C2)C(=O)O[C@@H](C4)O)CC=C1</smiles> is Penicillactone A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C([C@H](C[C@H]2C(=C)C)O)C)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.


The molecule <smiles>C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]</smiles> <smiles>C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]</smiles> is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. Its functional parent is 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) . It is also related to or classified as bis(azo) compound .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . It is a conjugate acid of 3'-dephospho-CoA(2-) . It is also related to or classified as adenosine 5'-phosphate .


The molecule <smiles>CC(=O)C1=CC(=C(C(=C1)OC)O)OC</smiles> is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols.