The molecule <smiles>OC(=O)CC([O-])=O</smiles> <smiles>OC(=O)CC([O-])=O</smiles> is malonate(1-). It is a conjugate acid of malonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C1=C(NC=N1)C[C@@H](CO)N</smiles> is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has a role as an EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor, a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a member of imidazoles and an amino alcohol. It is a conjugate base of a L-histidinol(1+).


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


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=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])CC(=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 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate . It is also related to or classified as oxo-5beta-cholanic acid .


The molecule <smiles>C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-ribose.


The molecule <smiles>C([C@@H](C(=O)O)NC=O)C(=O)O</smiles> is a N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has a role as a mouse metabolite. It is a N-acyl-L-aspartic acid and a N-formyl amino acid. It is a conjugate acid of a N-formyl-L-aspartate(2-).


The molecule <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is also related to or classified as acetate ester  . It is also related to or classified as taxane diterpenoid .


The molecule <smiles>C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-]</smiles> <smiles>C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-]</smiles> is (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O</smiles> is A cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy monocarboxylic acid , cholestanoid .


The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F</smiles> is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O</smiles> is a biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has a role as a neuroprotective agent, an antineoplastic agent and a metabolite. It is a biflavonoid, an aromatic ether and a hydroxyflavone. It derives from an apigenin.


The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O.[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a peptide antibiotic and a polymyxin. It contains a colistimethate B(5-). It derives from a colistin B.


The molecule <smiles>CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> <smiles>CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> is (R)-lavandulyl diphosphate. Its functional parent is (R)-lavandulol . It is also related to or classified as lavandulyl diphosphate  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCN)COS(=O)(=O)[O-])O)O</smiles> is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide.


The molecule <smiles>C1C[C@@H]2[C@H]1[C@@H]3[C@H]2[C@@H]4[C@H]3[C@@H]5[C@H]4[C@H](C5)CCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. It is a ladderane, a carbocyclic fatty acid and a saturated fatty acid. It derives from an octanoic acid.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> is the steroid sulfate of taurolithocholic acid. It has the role of human metabolite . Its functional parent is taurolithocholic acid . It is a conjugate acid of taurolithocholic acid sulfate(2-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O</smiles> <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O</smiles> is A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has the role of epitope . Its functional parent is DOTA . It is also related to or classified as C-nitro compound , tetracarboxylic acid , azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCC(=O)OC(C)CC</smiles> is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol.


The molecule <smiles>C/C/1=C\\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is taurolithocholate. It has the role of human metabolite . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from tetracosanoic acid. It has the role of mouse metabolite . Its functional parent is tetracosanoic acid . It is a conjugate acid of N-tetracosanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid anion that is the conjugate base of lithocholic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as cholanic acid anion , bile acid anion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGDP.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>O=C(N)C=1OC=C2C=CC(=C2C1)C(=O)O</smiles> <smiles>O=C(N)C=1OC=C2C=CC(=C2C1)C(=O)O</smiles> is Amycolasporin E. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. Its functional parent is linoleic acid . It is also related to or classified as 1-linoleoyl-2-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).


The molecule <smiles>CN1CCN(CC1)C2=CC(=C(C=C2)N3C=NC(=C3N)C#N)C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-arylpiperazine, a N-methylpiperazine and a primary amino compound.


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3alpha-hydroxyglycyrrhetinic acid. Its functional parent is glycyrrhetinic acid . It is a conjugate acid of 3alpha-hydroxyglycyrrhetinate . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has the role of copper chelator . It has the role of chelator . It is also related to or classified as azamacrocycle .


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)CCC(=O)O)O</smiles> is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It derives from a beta-lactose and a pentacosanoic acid.


The molecule <smiles>CC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine.


The molecule <smiles>O=C(O)CC(O)CCCCC/C=C\C(O)C#CC(O)CCCC</smiles> <smiles>O=C(O)CC(O)CCCCC/C=C\C(O)C#CC(O)CCCC</smiles> is Gallicynoic acid E. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It derives from a beta-D-glucose and a D-glucitol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-38:4. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)CC(C)C[NH+]2C[C@H](O[C@H](C2)C)C</smiles> is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as 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 conjugate base of an amorolfine.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CNC=O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has the role of human metabolite . Its functional parent is 11-HPETE(1-) . It is also related to or classified as icosatetraenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)[C@]3(CC2)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is a member of pyrimidoquinolines, a ribitol phosphate, a tricarboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a coenzyme gamma-F420-2.


The molecule <smiles>CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F</smiles> is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin.


The molecule <smiles>C[C@H](CCCC(C)C(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]3C[C@H](O)[C@]12C</smiles> <smiles>C[C@H](CCCC(C)C(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]3C[C@H](O)[C@]12C</smiles> is A steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has the role of human metabolite . It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-) .  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 hydroxy monocarboxylic acid , 12alpha-hydroxy steroid , steroid acid .


The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> <smiles>C(CCC(O)=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .


The molecule <smiles>C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C</smiles> <smiles>C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C</smiles> is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has the role of fungal xenobiotic metabolite . It is also related to or classified as dihydrocarveol  .


The molecule <smiles>CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has the role of metabolite . Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid . It is a conjugate acid of eoxin A4(1-) . It is also related to or classified as long-chain fatty acid  .  It is also related to or classified as leukotriene  . It is also related to or classified as eoxin , polyunsaturated fatty acid , oxylipin , epoxy fatty acid .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is a conjugate base of a eurysterol A sulfonic acid.


The molecule <smiles>CCNC1=NC(=NC(=O)N1)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 4'-deoxy-4'-iododoxorubicinium. Its functional parent is doxorubicin . It is a conjugate acid of 4'-deoxy-4'-iododoxorubicin . It is also related to or classified as organoiodine compound  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a conjugate acid of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as hydroxy monocarboxylic acid , steroid acid .


The molecule <smiles>CC1=C(C=CC=C1N=C=S)N=C=S</smiles> is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten.


The molecule <smiles>CC(C)OC(=O)NC1=CC=CC=C1</smiles> is a carbamate ester that is the isopropyl ester of phenylcarbamic acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for control of sprouting in stored potatoes. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester and a member of benzenes.


The molecule <smiles>COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C</smiles> <smiles>COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has R configuration at the sulfur atom. It is also related to or classified as 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole  .


The molecule <smiles>O(C1=CC=C(C=C1)/C=C(\O)/C(O)=O)C</smiles> <smiles>O(C1=CC=C(C=C1)/C=C(\O)/C(O)=O)C</smiles> is (2Z)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B3.


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It is a carbohydrate sulfonate and a carbohydrate phosphate. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-).


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has the role of mammalian metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-L-alaninate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as N-acyl-L-alanine  .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C(C)CC=C</smiles> is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(C)=CCC(CO)C(C)=C</smiles> <smiles>CC(C)=CCC(CO)C(C)=C</smiles> is A monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has the role of pheromone . It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O</smiles> <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O</smiles> is A zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1[C@@H](C(=O)NO1)N</smiles> is a 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has a role as an anticonvulsant, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor and an anti-HIV agent. It is an enantiomer of a D-cycloserine.


The molecule <smiles>[O-]S([O-])=O</smiles> <smiles>[O-]S([O-])=O</smiles> is A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is also related to or classified as sulfur oxoanion , sulfur oxide , divalent inorganic anion .


The molecule <smiles>CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> <smiles>CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> is the O-diphospho derivative of lavandulol. Its functional parent is lavandulol . It is a conjugate acid of lavandulyl diphosphate(3-) . It is also related to or classified as alkyl diphosphate .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde. Its functional parent is 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as steroid aldehyde .


The molecule <smiles>CCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.


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)O)O)CO)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a beta-D-glucose.


The molecule <smiles>O(C=1C=C(CCNCCC[C@@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> <smiles>O(C=1C=C(CCNCCC[C@@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> is 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile  .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.


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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)C</smiles> is a steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a lithocholic acid 3-O-(beta-D-glucuronide).


The molecule <smiles>C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12</smiles> <smiles>C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12</smiles> is A phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1CCC2=C(C1)C=CC(=C2)C(=O)O</smiles> is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.


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/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense It has a role as a metabolite and a plant metabolite. It is a member of xanthones and a member of phenols.


The molecule <smiles>C(C(O)=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> <smiles>C(C(O)=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has the role of mammalian metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-gamma-aminobutyrate . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as fatty amide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is a N-acylsphingosine and an omega-linoleoyloxy-O-ultra-long chain acylceramide.


The molecule <smiles>C([C@H](C=O)O)OP(=O)([O-])[O-]</smiles> is dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-glyceraldehyde 3-phosphate.


The molecule <smiles>COc1cc2[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> <smiles>COc1cc2[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> is 2-methoxyestrone 3-sulfate. Its functional parent is estrone . It is also related to or classified as steroid sulfate .


The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC(=O)O</smiles> is a 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has a role as an Escherichia coli metabolite. It derives from a carbamic acid. It is a conjugate acid of a 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-).


The molecule <smiles>CC1=CC(=C(C=C1)C)N=C=O</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. Its functional parent is beta-lactose . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>O(C=1C=C(C=CC1)/C=C(\O)/C(O)=O)C</smiles> <smiles>O(C=1C=C(C=CC1)/C=C(\O)/C(O)=O)C</smiles> is (2Z)-2-hydroxy-3-(3-methoxyphenyl)prop-2-enoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC(O)=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC(O)=O</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 12(S)-HPETE . It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate .  It is also related to or classified as N-acylglycine  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>C1=C(C=C(C=C1O)O)C(=O)O</smiles> is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from a benzoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified respectively as arachidonoyl and palmityl. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and an arachidonic acid.


The molecule <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O</smiles> is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of 6-O-methylnorlaudanosoline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid . It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as cholestanoyl-CoA .


The molecule <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]</smiles> is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate.


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O</smiles> is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.


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(C)(C(=O)O)O)O</smiles> is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).


The molecule <smiles>C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3</smiles> is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).


The molecule <smiles>OCC1OC(=O)C(O)C(O)C1O</smiles> <smiles>OCC1OC(=O)C(O)C(O)C1O</smiles> is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is also related to or classified as delta-lactone  . It is also related to or classified as aldonolactone .


The molecule <smiles>C/C(=C\\C(=O)[O-])/C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]</smiles> is the dihydrate of trisodium citrate. It has a role as an anticoagulant. It contains a sodium citrate.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C</smiles> is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24.


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C(O)=O)C</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C(O)=O)C</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 12(S)-HPETE . It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  .  It is also related to or classified as N-acyl-L-alanine  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-).


The molecule <smiles>O=C(C1=C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)C=C(OC)C=C1)CC3=CC=C(O)C=C3</smiles> <smiles>O=C(C1=C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)C=C(OC)C=C1)CC3=CC=C(O)C=C3</smiles> is Amycolabenzoside A. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has the role of human metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 12alpha-hydroxy steroid , 26-oxo steroid , cholestanoid .


The molecule <smiles>C1=C(C(=O)C=C(C1O)C=CC(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has a role as a plant metabolite. It is an enone, an enol, a secondary alcohol, an alpha,beta-unsaturated monocarboxylic acid and a member of cyclohexenones. It derives from an acrylic acid.


The molecule <smiles>C1=CC=C(C=C1)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. It has a role as a carcinogenic agent. It is a member of benzenes, a volatile organic compound and an organochlorine compound.


The molecule <smiles>O(C=1C=C(CCNCCC[C@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> <smiles>O(C=1C=C(CCNCCC[C@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> is 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile  .


The molecule <smiles>NP(=N)=N</smiles> is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC)C</smiles> is BE-43547-A2. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O</smiles> is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.


The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is a tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4. It has a role as a nonionic surfactant and a contraceptive drug.


The molecule <smiles>CC1C2=CN=CC(=C2CC(=O)N1)OC</smiles> is a 2,7-naphthyridine derivative that is 1,4-dihydro-2,7-naphthyridin-3(2H)-one which is substituted at positions 1 and 5 by methyl and methoxy groups, respectively. It derives from a hydride of a 2,7-naphthyridine.


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O</smiles> is A fatty acid-taurine conjugate derived from arachidonic acid. It has the role of mouse metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>NC1C(=O)C=CC=C1C(O)=O</smiles> <smiles>NC1C(=O)C=CC=C1C(O)=O</smiles> is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is a conjugate acid of 2,3-dihydro-3-oxoanthranilate . It is also related to or classified as oxo carboxylic acid , amino acid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5-trisphosphate.


The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>[C-]#N.[K+]</smiles> is a cyanide salt containing equal numbers of potassium cations and cyanide anions. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor, an EC 1.15.1.1 (superoxide dismutase) inhibitor and a neurotoxin. It is a cyanide salt, a one-carbon compound and a potassium salt.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N</smiles> is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It derives from an antipyrine.


The molecule <smiles>C[C@H](CCC(=O)NCC(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]3C[C@H](O)[C@]12C</smiles> <smiles>C[C@H](CCC(=O)NCC(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]3C[C@H](O)[C@]12C</smiles> is A bile acid glycine conjugate having cholic acid as the bile acid component. It has the role of human metabolite . Its functional parent is cholic acid . Its functional parent is glycochenodeoxycholic acid . It is a conjugate acid of glycocholate . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C)C)C)\\C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.


The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C</smiles> is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a tenofovir (anhydrous).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy-5beta-pregnan-20-one  .


The molecule <smiles>[O-]C(=O)C1=CC=CC(=O)C1=N</smiles> <smiles>[O-]C(=O)C1=CC=CC(=O)C1=N</smiles> is conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid. It is also related to or classified as 4-oxo monocarboxylic acid anion .


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC(O)=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC(O)=O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 12(S)-HPETE . It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CCCCC[C@H](C)O</smiles> is a secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has a role as a metabolite. It is a secondary alcohol and a fatty alcohol.


The molecule <smiles>CCCCC(=O)C=C</smiles> is an enone that is hept-1-ene substituted by an oxo group at position 3. It has a role as a fungal metabolite.


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C</smiles> is the (R,R)-diastereoisomer of chrysanthemyl diphosphate. It is a conjugate acid of (R,R)-chrysanthemyl diphosphate(3-) . It is also related to or classified as chrysanthemyl diphosphate  .


The molecule <smiles>O(C1=CC(O)=C(C=C1)/C=C/C=O)C</smiles> <smiles>O(C1=CC(O)=C(C=C1)/C=C/C=O)C</smiles> is 3-(2-hydroxy-4-methoxyphenyl)prop-2-enal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is a cobalamin in which the central cobalt atom has an oxidation state of +2. It has a role as a human metabolite and a cofactor.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is a conjugate base of a 4-nitrophenyl phosphate.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has the role of mouse metabolite . It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It has the role of human metabolite . Its functional parent is dehydroepiandrosterone . It is a conjugate acid of dehydroepiandrosterone sulfate(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCC(O)=O)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCC(O)=O)=O)OO</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 15(S)-HPETE . It is a conjugate acid of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate .  It is also related to or classified as N-acylglycine  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>C1C(=O)NC(=S)NC1=O</smiles> is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.


The molecule <smiles>C(C(=O)[O-])[C@](CP(=O)(O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dicarboxylic acid anion and an organophosphonate oxoanion. It is a conjugate base of a (R)-2-(phosphonomethyl)malic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 4'-O-beta-D-glucosyl-cis-p-coumaric acid. It is a conjugate acid of 4'-O-beta-D-glucosyl-cis-p-coumarate . It is also related to or classified as 4-O-beta-D-glucosyl-4-coumaric acid  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C</smiles> is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It derives from a beta-cryptoxanthin.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)N)O)O)N</smiles> is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is a conjugate base of a carbamoyl adenylate.


The molecule <smiles>C[NH2+]C[C@H](O)c1ccc(O)cc1</smiles> <smiles>C[NH2+]C[C@H](O)c1ccc(O)cc1</smiles> is an organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of D-synephrine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O</smiles> is a hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A selective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an organofluorine compound, a member of ureas, a hydroxamic acid and an aromatic ether.


The molecule <smiles>CC(C)CCOC(=O)C(C)O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of isoamylol. It has a role as a metabolite. It derives from an isoamylol and a 2-hydroxypropanoic acid.


The molecule <smiles>CCCCCCCC/C=C/C/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 (2E,5E)-tetradecadienoic acid. It has a role as a rat metabolite. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5E)-tetradecadienoyl-CoA(4-).


The molecule <smiles>C([C@@H](C(O)=O)N)C1=CC=CC=C1F</smiles> <smiles>C([C@@H](C(O)=O)N)C1=CC=CC=C1F</smiles> is A 2-fluorophenylalanine that has L-configuration. It is also related to or classified as 2-fluorophenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>CN1C(=CC=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.


The molecule <smiles>C(C(C(C(=O)COP(=O)(O)O)O)O)C(C(=O)O)N</smiles> is a heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position. It is an oxo monocarboxylic acid and a monoalkyl phosphate. It derives from a heptanoic acid. It is a conjugate acid of a 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-).


The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> is A resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has the role of anti-inflammatory agent . It is a conjugate acid of resolvin D1(1-) . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC</smiles> is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.


The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>[H]C1=CCCCCCC1</smiles> <smiles>[H]C1=CCCCCCC1</smiles> is A cycloalkene with an eight-membered ring. It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as cycloalkene  .


The molecule <smiles>CC1=CC(=C(C=C1)OC(=O)C)NC(=O)C</smiles> is an acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has a role as a human urinary metabolite. It is a member of acetamides, a member of toluenes and a member of phenyl acetates.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of an Ile-Gly.


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS(O)(=O)=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS(O)(=O)=O</smiles> is A fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has the role of mouse metabolite . Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid . It is a conjugate acid of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>O=C(N)C1=NC=C2C=C[C@@](C2=C1)(O)C(=O)OC</smiles> <smiles>O=C(N)C1=NC=C2C=C[C@@](C2=C1)(O)C(=O)OC</smiles> is Amycolasporin C. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>COc1ccc(cc1)-c1coc2ccccc2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2ccccc2c1=O</smiles> is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. Its functional parent is isoflavone . It is also related to or classified as 4'-methoxyisoflavones  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene F4.


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/CO)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is an ultra-long-chain primary fatty alcohol and a member of octaprenols.


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O)OO</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 15(S)-HPETE . It is a conjugate acid of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  .  It is also related to or classified as N-acyl-L-alanine  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.


The molecule <smiles>CC(CCC(CC(=O)[O-])C(=C)C)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is a hydroxy fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a 6-hydroxy-3-isopropenylheptanoic acid.


The molecule <smiles>CN(C)CCN(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC</smiles> is a furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound, a tertiary amino compound, a member of phenols and a gamma-lactone.


The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCCCC(O)=O)=O)OO</smiles> <smiles>C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCCCC(O)=O)=O)OO</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite . Its functional parent is 15(S)-HPETE . It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as hydroperoxy fatty amide .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C1=CC=C(CC(=O)C(O)=O)C=C1)C</smiles> <smiles>O(C1=CC=C(CC(=O)C(O)=O)C=C1)C</smiles> is 3-(4-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C</smiles> is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of piperazines and a sulfonamide.


The molecule <smiles>C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It derives from a succinate(2-). It is a conjugate base of a malic acid.


The molecule <smiles>Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O</smiles> <smiles>Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O</smiles> is norlaudanosoline. It has the role of human metabolite . It is also related to or classified as benzylisoquinoline alkaloid , isoquinolinol , benzyltetrahydroisoquinoline .


The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)OCC(CO)O)O)O)O)O</smiles> is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC</smiles> is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is a nitrile, a beta-ketoester, a member of (trifluoromethyl)benzenes and a 2-methoxyethyl ester.


The molecule <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> is A pyridinium ion that is 3-(2-hydroxyethyl)-2-methylpyridine substituted at position 1 by a (4-amino-2-methylpyrimidin-5-yl)methyl group. It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It derives from a prostaglandin E2.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)[O-]</smiles> is a dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid.


The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> <smiles>C(\CCC(O)=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> is A resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 8-oxoresolvin D1(1-) .   It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as enone  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has the role of anticonvulsant . It has the role of plant metabolite . Its functional parent is apigenin . It is a conjugate acid of 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> is A resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 8 positions as well as an oxo group at the 17-position (the 7S,8R-stereoisomer). It has the role of human xenobiotic metabolite . It is a conjugate acid of 17-oxoresolvin D1(1-) .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as enone  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate. It has the role of cofactor . It is a conjugate acid of pantetheine 4'-phosphate(2-) .  It is also related to or classified as thiol  . It is also related to or classified as phosphopantetheine .


The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O)O</smiles> is a dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger It has a role as an Aspergillus metabolite and a marine metabolite. It is an aromatic ether, an aromatic ketone, a biaryl, a cyclic hemiketal, a cyclic ketone, a naphtho-gamma-pyrone and a polyphenol.


The molecule <smiles>C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O</smiles> is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.


The molecule <smiles>O(C=1C(O)=C(C=CC1)C=CC=O)C</smiles> <smiles>O(C=1C(O)=C(C=CC1)C=CC=O)C</smiles> is 3-(2-hydroxy-3-methoxyphenyl)prop-2-enal. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCC/C=C/C=O</smiles> is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.


The molecule <smiles>CC(=O)N[C@@H](CC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid.


The molecule <smiles>COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC</smiles> is an organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an ectoparasiticide. It is an organic thiophosphate, an organothiophosphate insecticide and an organic sulfide. It derives from a 4,4'-thiodiphenol.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O</smiles> is the N-benzoyl-4-hydroxy derivative of anthranilic acid. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is an amino hexasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O</smiles> is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C)C(=C\O)\C(=O)OC</smiles> <smiles>[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C)C(=C\O)\C(=O)OC</smiles> is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. Its functional parent is (19E)-geissoschizine . It is also related to or classified as indole alkaloid .


The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5</smiles> is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.


The molecule <smiles>C1[C@@H](C[C@@H]([C@H]([C@@H]1N)O)O)N</smiles> is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer) It is a diamine and an aminodiol. It is a conjugate base of a (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol.


The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has the role of mouse metabolite . Its functional parent is 2-methoxyestrone . It is a conjugate acid of 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , aromatic ether .


The molecule <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C</smiles> <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles , pyridines , aromatic ether .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an organic anion that is the major structure of apiin at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)[C@@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)CO)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A  triterpenoid saponin that is the  glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has the role of EC 3.4.21.5 (thrombin) inhibitor . It has the role of plant metabolite . It is a conjugate acid of glycyrrhizinate(3-) .    It is also related to or classified as enone  . It is also related to or classified as glucosiduronic acid , pentacyclic triterpenoid , tricarboxylic acid , triterpenoid saponin .


The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 18(S)-HEPE(1-) . It is also related to or classified as 18-HEPE  .


The molecule <smiles>[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid.


The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O</smiles> is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.


The molecule <smiles>COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> <smiles>COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of histamine antagonist . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is a conjugate acid of esomeprazole(1-) . It is also related to or classified as 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole  .


The molecule <smiles>N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> <smiles>N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> is an L-lysine derivative with a dansyl group at the N(6)-position. It has the role of epitope .  It is also related to or classified as sulfonamide  . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(COP(=O)([O-])OC[C@H](CO)O)[NH3+]</smiles> is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[C@H]([C@@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> is the L-enantiomer of idaric acid. It is a conjugate acid of a L-idarate(1-). It is an enantiomer of a D-idaric acid.


The molecule <smiles>OC1C=CC=C(C1O)C([O-])=O</smiles> <smiles>OC1C=CC=C(C1O)C([O-])=O</smiles> is conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C=1(C(=CN=C(C1O)C)C=O)C(=O)O</smiles> <smiles>C=1(C(=CN=C(C1O)C)C=O)C(=O)O</smiles> is A pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a conjugate acid of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate . It is also related to or classified as methylpyridines , pyridinemonocarboxylic acid , monohydroxypyridine , pyridinecarbaldehyde .


The molecule <smiles>CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a 3-methyleneoxindole.


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O</smiles> is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-).


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2C(=O)NC(=O)N2</smiles> is a D-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group.


The molecule <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of 15(S)-HEPE(1-) . It is also related to or classified as 15-HEPE  .


The molecule <smiles>CC(C)[C@H](C(=O)C1=CNC2=CC=CC=C21)O</smiles> is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>C12=C(NC(=O)N1)NC(=O)NC2=O</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.


The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O</smiles> <smiles>[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O</smiles> is viomycin protonated to pH 7.3. It has the role of antitubercular agent . It is a conjugate acid of viomycin . It is also related to or classified as cyclic peptide cation .


The molecule <smiles>COc1cccc(C(O)=O)c1N</smiles> <smiles>COc1cccc(C(O)=O)c1N</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has the role of mammalian metabolite . Its functional parent is anthranilic acid . It is a conjugate acid of 3-methoxyanthranilate . It is also related to or classified as aminobenzoic acid , benzoic acids .


The molecule <smiles>[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as Delta(14) steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O</smiles> <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O</smiles> is an icosanoid anion that is the conjugate base of 18(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of mouse metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>CC(C)CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a leucine derivative. It derives from an indole-3-acetic acid.


The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA.


The molecule <smiles>OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C</smiles> is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.


The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C</smiles> is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-).