The molecule <smiles>CC1=CNC(=O)N(C1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]</smiles> is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).


The molecule <smiles>C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2</smiles> is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-allopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3</smiles> is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.


The molecule <smiles>C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.


The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC</smiles> is a diterpenoid that is aconitine bearing a 10-hydroxy substituent. It derives from an aconitine. It derives from a hydride of an aconitane.


The molecule <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is acetoacetic acid . Its functional parent is butyryl-CoA . It is a conjugate acid of acetoacetyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>C1=C(OCC2=CC=CC(=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> <smiles>C1=C(OCC2=CC=CC(=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> is 7-(3-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-chromen-4-one. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .


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\COP(O)(=O)OP(O)(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\COP(O)(=O)OP(O)(O)=O</smiles> is all-trans-hexaprenyl diphosphate. It has the role of mouse metabolite . It is a conjugate acid of all-trans-hexaprenyl diphosphate(3-) . It is also related to or classified as hexaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.


The molecule <smiles>CCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC</smiles> is A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has the role of plant metabolite . It is also related to or classified as alkane  .


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)CC(=O)CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxohexadecanedioyl-CoA.


The molecule <smiles>OC[C@H](C(COP(O)(O)=O)=O)O</smiles> <smiles>OC[C@H](C(COP(O)(O)=O)=O)O</smiles> is the D-enantiomer of 2-dehydroerythrose 1-phosphate. Its functional parent is D-erythrulose . It is a conjugate acid of D-erythrulose 1-phosphate(2-) . It is also related to or classified as erythrulose 1-phosphate  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>Nc1nc2ccccc2[nH]1</smiles> <smiles>Nc1nc2ccccc2[nH]1</smiles> is A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has the role of marine xenobiotic metabolite . It is also related to or classified as benzimidazoles .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It derives from a glycerol and an anthranilic acid.


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


The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CC(=O)N5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC</smiles> is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.


The molecule <smiles>[H]C(=O)Cc1ccc(O)c(OC)c1</smiles> <smiles>[H]C(=O)Cc1ccc(O)c(OC)c1</smiles> is (4-hydroxy-3-methoxyphenyl)acetaldehyde. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as phenylacetaldehydes .


The molecule <smiles>CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2</smiles> is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.


The molecule <smiles>OC[C@H](C(COP([O-])([O-])=O)=O)O</smiles> <smiles>OC[C@H](C(COP([O-])([O-])=O)=O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC1CCOC1=O</smiles> <smiles>NC1CCOC1=O</smiles> is A butan-4-olide having an amino substituent at the 2-position. It has the role of Escherichia coli metabolite . It is also related to or classified as butan-4-olide , primary amino compound .


The molecule <smiles>CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O</smiles> is a cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an epitope. It is a steroid hormone and an epoxy steroid. It derives from a (5beta)-bufadienolide.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[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[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-24-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>NC(CC(O)=O)c1ccc(O)cc1</smiles> <smiles>NC(CC(O)=O)c1ccc(O)cc1</smiles> is A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has the role of bacterial metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-amino-3-(4-hydroxyphenyl)propanoate . It is also related to or classified as beta-amino acid .


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)OC)C#N</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)OC)C#N</smiles> is 4-[[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CC[C@@H](C2(C)C)O)C</smiles> is a triterpenoid isolated from Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid, a diol and a member of octahydronaphthalenes.


The molecule <smiles>COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1</smiles> <smiles>COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1</smiles> is A monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-arylpiperazine , quinolone antibiotic .


The molecule <smiles>COC1=CC(=C(C=C1)OC)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=CC=C4C(=O)N</smiles> is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is a member of quinolines, a member of benzamides and a dimethoxybenzene.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose.


The molecule <smiles>OC(=O)CC1OC(=O)C=C1C(O)=O</smiles> <smiles>OC(=O)CC1OC(=O)C=C1C(O)=O</smiles> is 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid. It is a conjugate acid of 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate . It is also related to or classified as 5-oxo-2-furylacetic acid , furoic acid .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavone that is galangin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of cytidine 5'-monophosphate(2-) . It is also related to or classified as cytidine 5'-phosphate , pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>N[C@@H](Cn1cccn1)C(O)=O</smiles> <smiles>N[C@@H](Cn1cccn1)C(O)=O</smiles> is 3-(pyrazol-1-yl)-L-alanine. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>C(P(=O)(O)O)CN</smiles> <smiles>C(P(=O)(O)O)CN</smiles> is A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is phosphonic acid . It is also related to or classified as phosphonic acids , primary amino compound .


The molecule <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> is 3-[2-(3,4-Dihydroxy-phenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yloxymethyl]-benzonitrile. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .


The molecule <smiles>CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]</smiles> <smiles>CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]</smiles> is 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C[C@H]1C/C=C/[C@@H](C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N</smiles> is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+).


The molecule <smiles>[O-]c1c(oc2ccccc2c1=O)-c1ccccc1</smiles> <smiles>[O-]c1c(oc2ccccc2c1=O)-c1ccccc1</smiles> is A flavonoid oxoanion that is the conjugate base of flavonol. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C(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[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)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a pentasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a pentasaccharide derivative.


The molecule <smiles>OC(=O)CCC([O-])=O</smiles> <smiles>OC(=O)CCC([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has the role of fundamental metabolite . It is a conjugate acid of succinate(2-) . It is also related to or classified as succinate , dicarboxylic acid monoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin H. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


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


The molecule <smiles>C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]</smiles> is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).


The molecule <smiles>C[C@H](CCC[C@H](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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C</smiles> is a dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer). It has a role as an antilipemic drug, an anti-inflammatory agent, a CETP inhibitor, a cardioprotective agent, a xenobiotic and an environmental contaminant. It is a member of pyrimidines, a sulfonamide, a dihydroxy monocarboxylic acid, a statin (synthetic) and a member of monofluorobenzenes. It derives from a hept-6-enoic acid. It is a conjugate acid of a rosuvastatin(1-).


The molecule <smiles>C12=CC(=CC(=C2C(C=C(O1)C=3C=C(C(=C(C3)OC)O)OC)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(O)=O)O)O)O</smiles> <smiles>C12=CC(=CC(=C2C(C=C(O1)C=3C=C(C(=C(C3)OC)O)OC)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(O)=O)O)O)O</smiles> is A glycosyloxyflavone that is  3',5'-di-O-methyltricetin (tricin) having a 6-O-malonyl-beta-D-glucosyl residue attached at the 7-hydroxy position. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>[H]C(=O)CCN</smiles> <smiles>[H]C(=O)CCN</smiles> is A propanal having an amino substituent at the 3-position.  It is also related to or classified as omega-aminoaldehyde  . It is also related to or classified as propanals .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of cholate .    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , trihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCC[NH2+]1</smiles> <smiles>FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCC[NH2+]1</smiles> is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is a conjugate acid of flecainide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)OP(=O)(O)O</smiles> is a D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is an O(4)-phosphotyrosine, a D-tyrosine derivative, a D-alpha-amino acid and an aromatic amino acid. It is an enantiomer of an O(4)-phospho-L-tyrosine.


The molecule <smiles>C1C[C@H](N=C1)C(=O)O</smiles> is a 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of a (S)-1-pyrroline-5-carboxylate. It is an enantiomer of a (R)-1-pyrroline-5-carboxylic acid.


The molecule <smiles>C1=NNC(=N1)N</smiles> is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an EC 1.11.1.6 (catalase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic amine and a member of triazoles.


The molecule <smiles>CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O</smiles> <smiles>CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O</smiles> is A member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has the role of animal metabolite . Its functional parent is rac-lactic acid . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pteridines .


The molecule <smiles>CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an indacaterol(1+).


The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is a metal sulfate, an iron molecular entity and an ammonium salt. It contains an iron(2+).


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4OC(C(=O)O)=C[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4OC(C(=O)O)=C[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a cardioprotective agent, a bone density conservation agent and a hepatoprotective agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid and a 20-hydroxy steroid. It derives from a hydride of a dammarane.


The molecule <smiles>O=C1C[C@H]2C=C([C@@H](C(=CC)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> <smiles>O=C1C[C@H]2C=C([C@@H](C(=CC)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> is Carneic acid F. It is also related to or classified as medium-chain fatty acid  .


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


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


The molecule <smiles>CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C</smiles> is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It derives from a barbituric acid. It is a conjugate acid of a secobarbital (1-).


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O</smiles> is A retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration. It is also related to or classified as retinals .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an aminopyrimidine, a pyrimidone, a N-glycosyl compound, a ribose monophosphate, a member of formamides and an organophosphate oxoanion. It is a conjugate base of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)[O-])C(=O)[O-])NC(=O)[C@H](CS)[NH3+])O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol.


The molecule <smiles>Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1</smiles> <smiles>Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1</smiles> is A piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of flavoxate . It is also related to or classified as piperidinium ion .


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


The molecule <smiles>C[C@@H]([C@H]1C(=O)NC(=NC)O1)C2=CNC3=CC=CC=C32</smiles> is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by methylamino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as an antimicrobial agent, an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a member of 1,3-oxazoles, a secondary amino compound and a member of indoles. It is a conjugate base of an indolmycin(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is the 3',5'-di-O-methyl ether of tricetin.  Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has the role of metabolite . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is tricetin . It is a conjugate acid of 3',5'-di-O-methyltricetin(1-) . It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>OC(C(CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(C(CCC(O)=O)C(O)=O)C(O)=O</smiles> is homoisocitric acid. It is a conjugate acid of homoisocitrate(1-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)O)N</smiles> is a 2-oxo monocarboxylic acid that is 3-(4-aminophenyl)propanoic acid which is substituted by an oxo group at position 2. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-aminophenyl)pyruvate.


The molecule <smiles>C(=[N-])=[N-]</smiles> is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide.


The molecule <smiles>COC1=C(C(=NC(=C1)CO)C2=CC=CC=N2)OC</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at positions 3 and 4 by methoxy groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a monohydroxypyridine and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.


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


The molecule <smiles>C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)=O</smiles> <smiles>C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)=O</smiles> is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .


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\COP(O)(=O)OP(O)(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\COP(O)(=O)OP(O)(O)=O</smiles> is an all-trans-polyprenyl diphosphate composed from seven isoprenyl units. It is a conjugate acid of all-trans-heptaprenyl diphosphate(3-) . It is also related to or classified as heptaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.


The molecule <smiles>COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC</smiles> is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.


The molecule <smiles>C1CN2CCN1CC2</smiles> <smiles>C1CN2CCN1CC2</smiles> is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has the role of antioxidant . It has the role of reagent . It has the role of catalyst . It is also related to or classified as diamine  . It is also related to or classified as bridged compound , saturated organic heterobicyclic parent , tertiary amino compound .


The molecule <smiles>COC1=CC(=CC(=C1O)O)C(=O)O</smiles> is a member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. It is a member of catechols and a member of benzoic acids. It derives from a gallic acid. It is a conjugate acid of a 3-O-methylgallate.


The molecule <smiles>CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1</smiles> <smiles>CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1</smiles> is 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as aminopurine , N-methylpiperazine , N-alkylpiperazine .


The molecule <smiles>CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C</smiles> is a cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has a role as an antineoplastic agent, an insecticide and a fungal metabolite.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F</smiles> is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has a role as a nicotinic acid adenine dinucleotide phosphate receptor antagonist. It is a member of beta-carbolines, an alpha-amino acid, a monomethoxybenzene, a member of monofluorobenzenes and a N-arylpiperazine.


The molecule <smiles>N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O</smiles> is the 3-(uracil-1-yl) derivative of L-alanine. Its functional parent is uracil . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-]</smiles> is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen.


The molecule <smiles>CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)[O-])O</smiles> is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE.


The molecule <smiles>CC(C)C(C(O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(C)C(C(O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and linoleoyl respectively. It derives from a N-acetylsphingosine and a linoleic acid.


The molecule <smiles>COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1</smiles> <smiles>COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1</smiles> is A member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic amine , bipyridines , secondary amino compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O</smiles> is A nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite .   It is also related to or classified as nucleoside  . It is also related to or classified as pyrimidinemonocarboxylic acid , uridines .


The molecule <smiles>C(CCCCCCCCCC)CCCCC(N[C@H](C([O-])=O)O)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(N[C@H](C([O-])=O)O)=O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  . It is also related to or classified as organic molecular entity .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CCCCCCCCC(C)CC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)[O-])CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C</smiles> is a 21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate. It is a conjugate base of a 21-hydroxypregnenolone disulfate.


The molecule <smiles>COc1c2OCOc2cc2c(OC)c3ccoc3nc12</smiles> <smiles>COc1c2OCOc2cc2c(OC)c3ccoc3nc12</smiles> is Flindersiamine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](O)CO</smiles> is the  (-)-(7R,8S)-stereoisomer of  guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as guaiacylglycerol  .


The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=NOC(=C3)C)C4=CC=CC=C4</smiles> <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=NOC(=C3)C)C4=CC=CC=C4</smiles> is N-(5-methyl-3-isoxazolyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F</smiles> is a member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has a role as a LIM kinase inhibitor. It is a member of pyrazoles, a member of 1,3-thiazoles, a dichlorobenzene, an organofluorine compound and a secondary carboxamide.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1</smiles> <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1</smiles> is 3alpha(S)-strictosidine. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as alkaloid ester , indole alkaloid .


The molecule <smiles>C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)(C)C</smiles> <smiles>C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)(C)C</smiles> is A retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has the role of human metabolite . Its functional parent is all-trans-retinoic acid . It is a conjugate acid of 1-O-(all-trans-retinoyl)-beta-D-glucuronate . It is also related to or classified as retinoid  . It is also related to or classified as glucuronic acids .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=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, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1=CC(=C(C=C1C(C(=O)O)O)O)O</smiles> is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a human metabolite and a mouse metabolite. It is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid.


The molecule <smiles>CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C</smiles> is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an acaricide. It is an acetate ester and a member of 1,4-naphthoquinones.


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


The molecule <smiles>COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC</smiles> is a monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of hydroxyisoflavans, a methoxyisoflavan and a monosaccharide derivative. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O</smiles> <smiles>NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O</smiles> is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of xanthommatin(1-) . It is also related to or classified as xanthommatins .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH+](C)C)O)O</smiles> is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline.


The molecule <smiles>C(CC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has a role as a nutraceutical. It contains a sodium succinate (anhydrous).


The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3C(O)=CC2O)C)C([C@@]1(O)CC(=O)C)=O</smiles> <smiles>O=C1C=2C3=C(C(O)=CC(=C3C(O)=CC2O)C)C([C@@]1(O)CC(=O)C)=O</smiles> is 9-demethyl FR-901235. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid.


The molecule <smiles>C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O</smiles> <smiles>C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O</smiles> is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position. It is also related to or classified as trehalose monomycolate , monoacyl alpha,alpha-trehalose .


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O</smiles> is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-).


The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)C)CCC(=O)[O-])C)CCC(=O)[O-])CCC(=O)[O-])C</smiles> is tetracarboxylate anion of coproporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coproporphyrinogen III.


The molecule <smiles>C(C(CC=1NC=NC1)=O)(O)=O</smiles> <smiles>C(C(CC=1NC=NC1)=O)(O)=O</smiles> is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-(imidazol-5-yl)pyruvate . It is also related to or classified as imidazoles , monocarboxylic acid , oxo carboxylic acid .


The molecule <smiles>CC(C)C(=O)O</smiles> is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a fatty acid 4:0. It is a conjugate acid of an isobutyrate.


The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is the L-enantiomer of thyroxine. It has the role of antithyroid drug . It has the role of thyroid hormone . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of L-thyroxine(1-) . It is also related to or classified as thyroxine  .   It is also related to or classified as iodophenol  . It is also related to or classified as 2-halophenol  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C</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</smiles> is (3S,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is also related to or classified as trehalose mycolate , polyacyl alpha,alpha-trehalose .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F2beta.


The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a N-methylanthranilic acid and a GDP.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of a D-glucopyranose residue and a beta-D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-glucopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.


The molecule <smiles>[C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C=CC=C(C4)O)OC)C)[H])=O)[H])=O)O</smiles> <smiles>[C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C=CC=C(C4)O)OC)C)[H])=O)[H])=O)O</smiles> is A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has the role of carcinogenic agent . It has the role of protein kinase C agonist . It has the role of marine metabolite . It has the role of algal metabolite . It has the role of cyanotoxin . It is also related to or classified as ether  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterotricyclic compound , cyclic hemiketal , spiroketal , aplysiatoxins .


The molecule <smiles>[H]C(=O)\C=C\C(C(O)=O)=C(\O)C(O)=O</smiles> <smiles>[H]C(=O)\C=C\C(C(O)=O)=C(\O)C(O)=O</smiles> is A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate . It is also related to or classified as carboxy-2-hydroxymuconate semialdehyde .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is all-trans-pentaprenyl diphosphate. It is a conjugate acid of all-trans-pentaprenyl diphosphate(3-) . It is also related to or classified as pentaprenyl diphosphate  .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O</smiles> is a viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a flavanone glycoside, a beta-D-glucoside and a viscumneoside. It derives from a homoeriodictyol and a beta-D-apiose.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2OC(C(O)=O)=C(O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2OC(C(O)=O)=C(O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-L-threo-hex-4-enopyranuronse residue and a 2-acetamido-2-deoxy-beta-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond.    It is also related to or classified as enol  . It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 4-, 7-, 10-, 13- and 16-positions. It is a member of n-6 PUFA and a product of linoleic acid metabolism. It has a role as a Daphnia tenebrosa metabolite, a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate.


The molecule <smiles>C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@H](C5=CC(OC)=C(C=C5)O)O)CO)=O</smiles> <smiles>C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@H](C5=CC(OC)=C(C=C5)O)O)CO)=O</smiles> is A dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (+)-(7S,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , monohydroxyflavone , monosaccharide derivative .


The molecule <smiles>CC(C)[C@@H]1CC[C@@H](C)CC1=O</smiles> <smiles>CC(C)[C@@H]1CC[C@@H](C)CC1=O</smiles> is A menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2S,5R-stereoisomer). It is also related to or classified as menthone  .


The molecule <smiles>CC(C)C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of an isobutylglucosinolate.


The molecule <smiles>CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C=O)OC)COC)O)OC</smiles> is a diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a member of formamides and a triol. It derives from a hydride of an aconitane.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[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]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[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 amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by respectively alpha-D-Man-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man and alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino nonasaccharide .


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(C=CC(=O)O5)C)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a butenolide, a tetracyclic triterpenoid and an acetate ester.


The molecule <smiles>CC1=NN(C(=C1Br)NC(=O)C2=C(C=C(C=C2)Cl)Cl)C(C)(C)C</smiles> <smiles>CC1=NN(C(=C1Br)NC(=O)C2=C(C=C(C=C2)Cl)Cl)C(C)(C)C</smiles> is N-(4-bromo-2-tert-butyl-5-methyl-3-pyrazolyl)-2,4-dichlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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,9R,10R)-16-(dimethylamino)-12-[(2R)-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>C(CCCCCCC(=O)O)CCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is a conjugate acid of a tetradecanedioate(2-). It derives from a hydride of a tetradecane.


The molecule <smiles>CCCCCCCCCCCC(=O)O</smiles> is a straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has a role as a plant metabolite, an antibacterial agent and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a dodecanoate. It derives from a hydride of a dodecane.


The molecule <smiles>CN1C2=C(NC1=O)NC(=O)N(C2=O)C</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.


The molecule <smiles>S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is 3-O-beta-D-galactopyranosyl-sn-glycerol. It has the role of human metabolite . It is also related to or classified as D-galactosylglycerol .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid.


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


The molecule <smiles>Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1</smiles> <smiles>Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1</smiles> is A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as flavones  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C</smiles> is a member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an antiviral drug and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of cyclopentanols, a member of acetamides, a member of guanidines and a 3-hydroxy monocarboxylic acid. It contains a peramivir hydrate.


The molecule <smiles>CC(CN)C(=O)O</smiles> is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=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)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)O[C@@H]8C(C(C(=C(O8)C(=O)O)O)O)OS(=O)(=O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]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]1O[C@@H]1O[C@H](CO)[C@H](O)[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 trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues all linked sequentially (1->3). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino trisaccharide .


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C[C@H](C5=CC=CC=C5)[NH3+])O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is an organic cation obtained by protonation of the amino group of 3'-N-debenzoyl-2'-deoxytaxol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3'-N-debenzoyl-2'-deoxytaxol.


The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Triacontanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H]C(=O)[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)[C@H](N)C(O)=O</smiles> is the L-enantiomer of 3-oxoalanine. It has the role of Escherichia coli metabolite . Its functional parent is L-serine . It is a conjugate acid of L-3-oxoalaninate . It is also related to or classified as 3-oxoalanine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C</smiles> is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.


The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl</smiles> is a hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a hydrochloride and a morpholine antifungal drug. It contains an amorolfine(1+).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCC(CO)O)O)O)O)O</smiles> is a galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a galactosylglycerol. It derives from a glycerol.


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


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)/C=C/C(C/C=C\\CCCC(=O)[O-])O</smiles> is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid.


The molecule <smiles>C1=CC(=CC2=C1C=CC(=O)O2)O</smiles> is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component.


The molecule <smiles>COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)=O</smiles> <smiles>COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has the role of radical scavenger . It has the role of xenobiotic metabolite . It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>B(C1=CC(=CC=C1)C(=O)C)(O)O</smiles> is a member of the class of boronic acids that is phenylboronic acid substituted by an acetyl group at position 3. It is an aromatic ketone and a member of boronic acids. It derives from a phenylboronic acid.


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@@H](O)CO</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@@H](O)CO</smiles> is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as guaiacylglycerol  .


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


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is alpha,alpha-trehalose 6-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is alpha,alpha-trehalose . It is a conjugate acid of alpha,alpha-trehalose 6-phosphate(2-) . It is also related to or classified as trehalose phosphate .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)CC=C)OS(=O)(=O)O</smiles> is a phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from a eugenol. It is a conjugate acid of a eugenol sulfate(1-).


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a lithocholate.


The molecule <smiles>COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)=O</smiles> <smiles>COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)=O</smiles> is A glycosyloxyflavone that is  3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C</smiles> is a tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke. It has a role as a carcinogenic agent. It is a member of tetraphenes and an ortho-fused polycyclic arene.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has the role of geroprotector . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as trehalose  .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-]</smiles> is the carbohydrate acid derivative anion formed by proton loss from the carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone.


The molecule <smiles>CC(=C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C</smiles> <smiles>CC(=C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C</smiles> is xanthochymol. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)([C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-valine which carries a hydroxy group at position 3. It has a role as a fungal metabolite. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-valine.


The molecule <smiles>CCC(C)CC/C=C\\C=C\\C(=O)N[C@@H](C(C)C(=O)O)C(=O)N[C@H]1C(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)CCCCN)C(C(=O)O)O)CC(=O)O)C(C)C(=O)O)C(C)C)C)C</smiles> is a homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.


The molecule <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC([O-])=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)[O-])C)=C/4\NC(C(=C4C)C=C)=O</smiles> <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC([O-])=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)[O-])C)=C/4\NC(C(=C4C)C=C)=O</smiles> is dicarboxylate anion of phytochromobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.


The molecule <smiles>CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-hex-2-enoyl-CoA(4-).


The molecule <smiles>[C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)OC3=CC4=C(C(C=C(O4)C5=CC(=C(C(=C5)OC)O)OC)=O)C(=C3)O</smiles> <smiles>[C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)OC3=CC4=C(C(C=C(O4)C5=CC(=C(C(=C5)OC)O)OC)=O)C(=C3)O</smiles> is A glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin .  It is also related to or classified as neohesperidoside  .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is a diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of a P(1),P(2)-bis(5'-adenosyl) diphosphate(2-).


The molecule <smiles>CCCCC/C=C\\C(/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a (9Z,12Z)-11-hydroxyoctadecadienoic acid.


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


The molecule <smiles>O=C(O)C=1C=CC=2NC=CC2C1</smiles> <smiles>O=C(O)C=1C=CC=2NC=CC2C1</smiles> is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has the role of plant metabolite . It is also related to or classified as indolecarboxylic acid .


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


The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>C1=CC=C(C(=C1)C=CC(=O)NC2=CC=NC=C2)Cl</smiles> <smiles>C1=CC=C(C(=C1)C=CC(=O)NC2=CC=NC=C2)Cl</smiles> is 3-(2-chlorophenyl)-N-pyridin-4-yl-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)OC</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


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


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O</smiles> is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)C</smiles> is a methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has a role as a metabolite. It is a sulfonamide, a methyl ketone and a primary amine. It derives from a L-lysine.


The molecule <smiles>COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by a hydroxy group at position 2', methoxy groups at positions 4 and 4' and a hydroxy group at position alpha- to the ketonic group. It has a role as a plant metabolite. It is a member of dihydrochalcones, a monomethoxybenzene, a member of phenols, a diol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)\C=C(\C(=O)O)/N</smiles> <smiles>C1(=CNC2=C1C=CC=C2)\C=C(\C(=O)O)/N</smiles> is A dehydroamino acid that is the 2,3-didehydro derivative of tryptophan. It is a conjugate acid of alpha,beta-didehydrotryptophanate(1-) . It is also related to or classified as 2,3-dehydroamino acid .


The molecule <smiles>C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an orotidine 5'-phosphate.