The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a diol and a pentacyclic triterpenoid.


The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)C(\O)=C(/O)C(O)=O</smiles> <smiles>OC(=O)C(\O)=C(/O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. Its functional parent is fumaric acid . It is a conjugate acid of dihydroxyfumarate(2-) . It is also related to or classified as 2-hydroxydicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is also related to or classified as glycoside  . It is also related to or classified as monocarboxylic acid , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCC(=O)N(C)C</smiles> is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine.


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has the role of metabolite . It is also related to or classified as methylguanosine .


The molecule <smiles>CCC(O)=O</smiles> <smiles>CCC(O)=O</smiles> is A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has the role of antifungal drug . It is a conjugate acid of propionate .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as saturated fatty acid .


The molecule <smiles>C(CO)N</smiles> is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).


The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp in which the configuration of the D-galactosyl residue at the reducing end is beta. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp  .


The molecule <smiles>CC[C@H](/C=C/[C@@](C)([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)O)C(C)C</smiles> is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.


The molecule <smiles>N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-saccharopinate(1-) . It is also related to or classified as L-lysine derivative , amino acid opine .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is also related to or classified as HPETE anion .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite . It is a conjugate acid of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as bile acid , monohydroxy-5beta-cholanic acid , 12alpha-hydroxy steroid .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate.


The molecule <smiles>[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester. It is also related to or classified as thiophenes , C-nitro compound .


The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>[NH4+].CC([O-])=O</smiles> <smiles>[NH4+].CC([O-])=O</smiles> is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has the role of buffer . It has the role of food acidity regulator . It is also related to or classified as ammonium salt , acetate salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)N</smiles> is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+).


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite . It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  .   It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.


The molecule <smiles>O=C1N([C@H]([C@H](O)CC(=O)O[C@@H](CC(O[C@H]1C(C)C)=O)CCCCCCC)CC2=CC=CC=C2)C</smiles> <smiles>O=C1N([C@H]([C@H](O)CC(=O)O[C@@H](CC(O[C@H]1C(C)C)=O)CCCCCCC)CC2=CC=CC=C2)C</smiles> is Hapalosin D. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1</smiles> <smiles>COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>[O-]C(=O)[C@@H]1CC(=O)C[NH2+]1</smiles> <smiles>[O-]C(=O)[C@@H]1CC(=O)C[NH2+]1</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Cl.C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> <smiles>Cl.C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It is also related to or classified as hydrochloride .


The molecule <smiles>C(=C\\C=O)\\C=C(/C(=O)O)\\N</smiles> is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.


The molecule <smiles>C1=CSC(=C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O</smiles> is A methylpseudouridine in which the methyl group is located at position O-2' on the ribose ring. It is also related to or classified as methylpseudouridine .


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)CCC(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)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of chenodeoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-). It is a conjugate base of a ganglioside GT1b.


The molecule <smiles>C(C([NH3+])(C)CO)([O-])=O</smiles> <smiles>C(C([NH3+])(C)CO)([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F</smiles> <smiles>C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F</smiles> is 6-[[1-[(4-fluorophenyl)methyl]-2-pyrrolyl]methylidene]-5-imino-7-thiazolo[3,2-a]pyrimidinone.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as thiazolopyrimidine .


The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> <smiles>CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is also related to or classified as organophosphonate(2-)  .


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](COP([O-])([O-])=O)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](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O</smiles> is o-phosphoviomycin protonated to pH 7.3. Its functional parent is viomycin(3+) . It is a conjugate acid of O-phosphoviomycin . It is also related to or classified as cyclic peptide cation , O-phospho peptide cation .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O</smiles> is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has the role of immunological adjuvant . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as ketoxime  .


The molecule <smiles>NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O</smiles> is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC</smiles> is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is aldehydo-D-galactose. It is also related to or classified as D-galactose  . It is also related to or classified as aldehydo-galactose  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> <smiles>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. Its functional parent is aldehydo-D-ribose . It is a conjugate acid of CDP-D-ribose(2-) . It is also related to or classified as CDP-sugar  .


The molecule <smiles>CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O</smiles> is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.


The molecule <smiles>CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O</smiles> <smiles>CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O</smiles> is A sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug .   It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid , bridged compound .


The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .


The molecule <smiles>C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCS(=O)(=O)O)/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)O)(C)C</smiles> is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-38216. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. Its functional parent is D-ribulose . It is a conjugate acid of CDP-D-ribulose(2-) . It is also related to or classified as CDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C(CC(=O)[O-])C(=O)C(C(=O)[O-])O</smiles> is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid.


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


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.


The molecule <smiles>N#C[Fe--](C#N)(C#N)C#N</smiles> <smiles>N#C[Fe--](C#N)(C#N)C#N</smiles> is tetracarbonylferrate(2-). It is also related to or classified as iron coordination entity , metal carbonyl .


The molecule <smiles>[H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O</smiles> <smiles>[H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O</smiles> is A sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has the role of metabolite . It has the role of anti-HSV-1 agent . It is also related to or classified as organic peroxide , sesterterpenoid , terpene ketone , dioxo monocarboxylic acid , methyl ketone .


The molecule <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> is 5,7-dihydroxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , icosanoid anion .


The molecule <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has the role of bacterial metabolite . It is a conjugate acid of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate . It is also related to or classified as hydroxy seco-steroid , oxo seco-steroid , steroid acid .


The molecule <smiles>C1=CSC(=C1)C=O</smiles> is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.


The molecule <smiles>CC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> <smiles>CC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a  prop-1-en-3-yl group at position 5. It is also related to or classified as barbiturates  .


The molecule <smiles>[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> is dehydroascorbic acid having the L-configuration. It has the role of coenzyme . It has the role of mouse metabolite . Its functional parent is L-ascorbic acid . It is a conjugate acid of L-dehydroascorbate . It is also related to or classified as dehydroascorbic acid  . It is also related to or classified as vitamin C .


The molecule <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2</smiles> <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2</smiles> is 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1</smiles> <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1</smiles> is A biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , ring assembly , biflavonoid , hydroxyflavan , methoxyflavan .


The molecule <smiles>O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate .


The molecule <smiles>CSC1=NC(=NC2=C1NC=N2)N</smiles> is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is CMP-9-O-acetyl-3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate(2-). Its functional parent is 3-deoxy-D-glycero-beta-D-galacto-nonulosonate . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> <smiles>CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> is albendazole S-oxide. Its functional parent is albendazole . It is also related to or classified as sulfoxide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.


The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is [(2R,3R)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1</smiles> is A biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , ring assembly , biflavonoid , hydroxyflavan , methoxyflavan .


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


The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1</smiles> <smiles>CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1</smiles> is 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile. Its functional parent is cyanazine . It is also related to or classified as chloro-1,3,5-triazine , 1,3,5-triazinylamino nitrile , diamino-1,3,5-triazine .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)[O-])C</smiles> is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O</smiles> is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane.


The molecule <smiles>CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> <smiles>CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> is A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has the role of anthelminthic drug . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It is also related to or classified as aryl sulfide , benzimidazolylcarbamate fungicide , benzimidazoles , carbamate ester .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[N+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3)C</smiles> is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine.


The molecule <smiles>C\C=C\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\C=C\[C@@H]1O</smiles> <smiles>C\C=C\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\C=C\[C@@H]1O</smiles> is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N</smiles> <smiles>C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N</smiles> is 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C</smiles> is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent.


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


The molecule <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O</smiles> <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is FMNH2(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C</smiles> <smiles>CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C</smiles> is N-(4-bromophenyl)-2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]benzamide. It is also related to or classified as thienopyrimidine  . It is also related to or classified as benzamides .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC</smiles> is 5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/N</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-).


The molecule <smiles>C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H]</smiles> <smiles>C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H]</smiles> is A diterpene produced by a diterpene synthase from Micromonospora sp. It has the role of bacterial metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as bicyclic compound , eunicellin diterpenoid .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C3=C(C=4N(C=N3)C=CN4)N=C2</smiles> <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C3=C(C=4N(C=N3)C=CN4)N=C2</smiles> is A nucleobase adduct obtained by addition of an etheno group across positions 1 and N(6) of adenine. Its functional parent is adenosine . It is also related to or classified as purine nucleobase  .


The molecule <smiles>C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-]</smiles> <smiles>C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-]</smiles> is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has the role of biological pigment . It has the role of antibacterial agent . It has the role of virulence factor . It has the role of bacterial metabolite . It is also related to or classified as iminium betaine , phenazines .


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)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C</smiles> is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-).


The molecule <smiles>O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>BrC1=C(OC)C2=C3OC(=CC(C3=C(O)C(=C2C=C1OC)Br)=O)C</smiles> <smiles>BrC1=C(OC)C2=C3OC(=CC(C3=C(O)C(=C2C=C1OC)Br)=O)C</smiles> is 6,9-dibromoflavasperone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\C=C\2</smiles> <smiles>[H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\C=C\2</smiles> is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as lactone  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. Its functional parent is myo-inositol . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .


The molecule <smiles>COc1nc(N)nc(N)n1</smiles> <smiles>COc1nc(N)nc(N)n1</smiles> is 6-methoxy-1,3,5-triazine-2,4-diamine. Its functional parent is 2-methoxy-1,3,5-triazine . It is also related to or classified as methoxy-1,3,5-triazine .


The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2</smiles> is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.


The molecule <smiles>CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.


The molecule <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C([C@H](C/C=C\CC)O)=O)O)C(O)=O</smiles> <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C([C@H](C/C=C\CC)O)=O)O)C(O)=O</smiles> is A member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has the role of human xenobiotic metabolite . It is a conjugate acid of 16-oxoresolvin D2(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 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>CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6[C@@H](C[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O</smiles> is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has a role as an ionophore. It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid.


The molecule <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC(O)=O)=C/C(O)=O)C(\C)=C/C=C(\C)C(O)=O</smiles> <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC(O)=O)=C/C(O)=O)C(\C)=C/C=C(\C)C(O)=O</smiles> is A tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It is produced by the bacterium Burkholderia gladioli and implicated in outbreaks of food-borne illness involving coconut and corn-based products in Indonesia and China. It has the role of toxin . It has the role of apoptosis inhibitor . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of bacterial metabolite . It has the role of ATP/ADP translocase inhibitor . It is a conjugate acid of bongkrekate(3-) . It is also related to or classified as ether  . It is also related to or classified as tricarboxylic acid , olefinic compound .


The molecule <smiles>CC(C)C1=Cc2ccc3c(C)c(C)c(O)cc3c2C(=O)C1=O</smiles> <smiles>CC(C)C1=Cc2ccc3c(C)c(C)c(O)cc3c2C(=O)C1=O</smiles> is A diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It is also related to or classified as diterpenoid  . It is also related to or classified as orthoquinones , phenanthrenes .


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. Its functional parent is myo-inositol . It is a conjugate acid of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-) . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O</smiles> is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).


The molecule <smiles>CC/C=C\\C/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\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:6 in which the acyl groups specified at positions 1 and 2 is (9Z,12Z,15Z)-octadecatrienoyl. It derives from an alpha-linolenic acid.


The molecule <smiles>N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N(6)-[(indol-3-yl)acetyl]-L-lysine. It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(C/C=C\CC(\C=C\C=C/C=C/C=C/[C@H]([C@H](C/C=C\CC)O)O)=O)C(O)=O</smiles> <smiles>C(C/C=C\CC(\C=C\C=C/C=C/C=C/[C@H]([C@H](C/C=C\CC)O)O)=O)C(O)=O</smiles> is A member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has the role of human xenobiotic metabolite . It is a conjugate acid of 7-oxoresolvin D2(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)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O</smiles> is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C/C=C/C=C/CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C/C=C/C=C/CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5E)-deca-3,5-dienoyl-CoA; major microspecies at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C12=C3C4=C(C=CC(=C4O)OC)C[C@@]1([N+](CCC2=CC(=C3O)OC)(C)C)[H]</smiles> <smiles>C12=C3C4=C(C=CC(=C4O)OC)C[C@@]1([N+](CCC2=CC(=C3O)OC)(C)C)[H]</smiles> is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has the role of plant metabolite . Its functional parent is (S)-corytuberine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>COC1=CC(=CNNC2=C3C4=C(CCC4)SC3=NC=N2)C=CC1=O</smiles> <smiles>COC1=CC(=CNNC2=C3C4=C(CCC4)SC3=NC=N2)C=CC1=O</smiles> is 4-[(7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-ylhydrazo)methylidene]-2-methoxy-1-cyclohexa-2,5-dienone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O</smiles> is A glycosylmannose derivative in which 2-O-acetyl-alpha-D-abequopyranose is linked alpha(1->3) to alpha-D-mannopyranose. It is also related to or classified as glycosylmannose derivative .


The molecule <smiles>CC(O)(CC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(O)(CC(=O)C([O-])=O)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/C(=O)O</smiles> is a ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. It is a ketoxime and a monocarboxylic acid. It derives from a keto-phenylpyruvic acid.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It has the role of geroprotector . It has the role of estrogen . It is also related to or classified as estradiol  . It is also related to or classified as 17alpha-hydroxy steroid , 3-hydroxy steroid .


The molecule <smiles>C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4</smiles> is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has a role as a plant metabolite. It is an indolizidine alkaloid, an organic heteropentacyclic compound and a secondary alcohol. It derives from a hydride of a galanthan.


The molecule <smiles>CCNc1nc(NCC)nc(OC)n1</smiles> <smiles>CCNc1nc(NCC)nc(OC)n1</smiles> is A methoxy-1,3,5-triazine that is  6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine . It is also related to or classified as diamino-1,3,5-triazine , methoxy-1,3,5-triazine .


The molecule <smiles>CC(C)C[C@@H](C(=O)OC)N</smiles> is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.


The molecule <smiles>COc1cc2c3C(=O)C(=O)C(=Cc3ccc2c(C)c1C)C(C)C</smiles> <smiles>COc1cc2c3C(=O)C(=O)C(=Cc3ccc2c(C)c1C)C(C)C</smiles> is A diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It is also related to or classified as diterpenoid  . It is also related to or classified as orthoquinones , phenanthrenes , aromatic ether .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[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](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[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](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O</smiles> is a chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid It is a member of monochlorobenzenes and a chlorobenzoyl-CoA. It derives from a benzoyl-CoA and a 4-chlorobenzoic acid. It is a conjugate acid of a 4-chlorobenzoyl-CoA(4-).


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


The molecule <smiles>OC([C@@H](CC[C@H](C)N)N)=O</smiles> <smiles>OC([C@@H](CC[C@H](C)N)N)=O</smiles> is A diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). Its functional parent is D-norleucine . It is also related to or classified as diamino acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid.


The molecule <smiles>[H]C(=O)C1=CC2=C(C(OC)=C(O)C=C2)[C@@]([H])([C@H]1CO)C1=CC(OC)=C(OC)C=C1</smiles> <smiles>[H]C(=O)C1=CC2=C(C(OC)=C(O)C=C2)[C@@]([H])([C@H]1CO)C1=CC(OC)=C(OC)C=C1</smiles> is A member of the class of dihydronaphthalenes that is 3,4-dihydronaphthalene-2-carbaldehyde substituted by hydroxymethyl, 3,4-dimethoxyphenyl, methoxy, and hydroxy groups at positions 3R, 4S, 5, and 6, respectively. It is a natural product isolated from Vitex trifolia that exhibits anti-cancer properties. It has the role of antineoplastic agent . 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 aldehyde  . It is also related to or classified as dimethoxybenzene , dihydronaphthalenes .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an adenosine 3'-phosphate that is ADP carrying a phospate group at the 3'-position. It is potent inhibitor of bovine pancreatic ribonuclease A. Its functional parent is ADP . It is also related to or classified as adenosine 5'-phosphate , adenosine 3'-phosphate .


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> is A benzazepine alkaloid isolated from certain species of daffodils. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of cholinergic drug . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of antidote to curare poisoning . It has the role of plant metabolite . It is also related to or classified as organic heterotetracyclic compound , benzazepine alkaloid , benzazepine alkaloid fundamental parent , tertiary amino compound .


The molecule <smiles>CC(C)c1cc2ccc3c(C)c(C)ccc3c2cc1O</smiles> <smiles>CC(C)c1cc2ccc3c(C)c(C)ccc3c2cc1O</smiles> is A diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as phenols  . It is also related to or classified as phenanthrenes .


The molecule <smiles>Cc1nc(sc1CCOP(O)(O)=O)C(O)=O</smiles> <smiles>Cc1nc(sc1CCOP(O)(O)=O)C(O)=O</smiles> is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a conjugate acid of 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-) . It is also related to or classified as monoalkyl phosphate , 1,3-thiazoles .


The molecule <smiles>CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5</smiles> is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester.


The molecule <smiles>CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is cyclohexyl-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of metabolite . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of prodrug . Its functional parent is salicyl alcohol .   It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols , aryl beta-D-glucoside .


The molecule <smiles>CC(C)[C@H]1CC[C@@]2([C@@H]3[C@H]1[C@H](C2=C)CC3)C</smiles> is a sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It is a sesquiterpene and a bridged compound.


The molecule <smiles>C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2</smiles> <smiles>C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2</smiles> is A sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It is also an effective inhibitor of acetylcholinesterase and has attracted interest as a therapeutic candidate for Alzheimer's disease. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It has the role of plant metabolite . It is also related to or classified as sesquiterpene alkaloid , organic heterotricyclic compound , pyridone , primary amino compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.


The molecule <smiles>C1[C@H]([C@H](C2=C(O1)C=C(C=C2)O)O)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is a member of hydroxyisoflavans and a member of resorcinols.


The molecule <smiles>C=1(C=CC=CC1)\C=C\C(=O)O[C@@H]2[C@@H]([C@@H]3[NH+]([C@@H](C2)CC3)C)C(OC)=O</smiles> <smiles>C=1(C=CC=CC1)\C=C\C(=O)O[C@@H]2[C@@H]([C@@H]3[NH+]([C@@H](C2)CC3)C)C(OC)=O</smiles> is major species at pF 7.3. It is a conjugate acid of Cinnamoylcocaine . It is also related to or classified as ammonium ion derivative , tropane alkaloid .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC(=O)CSC2=NC(=NS2)SC</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)OC(=O)CSC2=NC(=NS2)SC</smiles> is 2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COc1cc2c(ccc3c(C)c(C)ccc23)cc1C(C)C</smiles> <smiles>COc1cc2c(ccc3c(C)c(C)ccc23)cc1C(C)C</smiles> is A diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It is also related to or classified as diterpenoid  . It is also related to or classified as phenanthrenes , aromatic ether .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[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](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[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](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is the monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O</smiles> is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid . It is a conjugate acid of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>C1=C(C=C(C(=C1Br)[O-])Br)C(=O)O</smiles> is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.


The molecule <smiles>OC(=O)[C@@H]1N=C1\C=C\CCCCCCCCCC=C(Br)Br</smiles> <smiles>OC(=O)[C@@H]1N=C1\C=C\CCCCCCCCCC=C(Br)Br</smiles> is A 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is 2H-azirine .  It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. Its functional parent is ATP . Its functional parent is ethanol . It is also related to or classified as organic triphosphate .


The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12</smiles> <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12</smiles> is dihydrolevobunolol. Its functional parent is levobunolol . It is also related to or classified as propanolamine  .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is docosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin 39:1  .


The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)[O-])O</smiles> is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin.


The molecule <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid . It is a conjugate acid of 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC3=C4C=C(C=C[N+]4=C(N3C=C2)N(C)C)C5=CC=[N+](C=C5)C</smiles> is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.


The molecule <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O)C</smiles> <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide .


The molecule <smiles>OC[C@H]1OC(=O)C(O)=C1[O-]</smiles> <smiles>OC[C@H]1OC(=O)C(O)=C1[O-]</smiles> is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organic anion .


The molecule <smiles>NC(CS)C([O-])=O</smiles> <smiles>NC(CS)C([O-])=O</smiles> is A sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is a conjugate acid of cysteinate(2-) . It is also related to or classified as alpha-amino-acid anion , sulfur-containing amino-acid anion .


The molecule <smiles>OC(=O)CNC(=O)\C=C\CCCCCCCCCC=C(Br)Br</smiles> <smiles>OC(=O)CNC(=O)\C=C\CCCCCCCCCC=C(Br)Br</smiles> is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge  Siliquariaspongia sp. and exhibits antibacterial properties. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as N-acylglycine  .   It is also related to or classified as organobromine compound  . It is also related to or classified as enamide  . It is also related to or classified as monocarboxylic acid , fatty amide .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. Its functional parent is ethanol . Its functional parent is CTP . It is also related to or classified as organic triphosphate .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C</smiles> is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.


The molecule <smiles>[C@]12(O[C@@H]3[C@](O[C@@H]([C@H]3O)CO)(CO)OC1)O[C@H](CO)[C@H]([C@@H]2O)O</smiles> <smiles>[C@]12(O[C@@H]3[C@](O[C@@H]([C@H]3O)CO)(CO)OC1)O[C@H](CO)[C@H]([C@@H]2O)O</smiles> is alpha-D-fructofuranose-beta-D-fructofuranose 2',1:2,3'-dianhydride. Its functional parent is beta-D-fructofuranose . Its functional parent is alpha-D-fructofuranose . It is also related to or classified as sugar dianhydride .


The molecule <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid . It is a conjugate acid of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>C([C@@H]([C@H](CO)O)O)O</smiles> is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol.


The molecule <smiles>CCCCCCCCCCCCCCCCOCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCOCC(O)CO</smiles> is an alkylglycerol that is glycerol carrying a single palmityl (hexadecyl) substituent at position 1. It is also related to or classified as alkylglycerol .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C(O)=O</smiles> is A tetracyclic triterpenoid isolated from the fruiting bodies of Ganoderma hainanense. It has the role of fungal metabolite . It is a conjugate acid of hainanate A .  It is also related to or classified as 14alpha-methyl steroid  .     It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as lanostane sterol , tetracyclic triterpenoid , hydroxy monocarboxylic acid , dioxo monocarboxylic acid , 23-hydroxy steroid , steroid acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@@]12C[C@@H](O[C@H](C)[C@@]1([H])O[C@]1([H])O[C@@H](C)C(=O)C[C@]1([H])O2)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O</smiles> <smiles>[H][C@@]12C[C@@H](O[C@H](C)[C@@]1([H])O[C@]1([H])O[C@@H](C)C(=O)C[C@]1([H])O2)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O</smiles> is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has the role of antimicrobial agent . It has the role of antineoplastic agent . Its functional parent is tetrangomycin . It is also related to or classified as C-glycosyl compound , angucycline antibiotic .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. Its functional parent is GTP . Its functional parent is ethanol . It is also related to or classified as organic triphosphate .


The molecule <smiles>CN(C)CCOP(O)(O)=O</smiles> <smiles>CN(C)CCOP(O)(O)=O</smiles> is the N,N-dimethyl derivative of ethanolamine phosphate. It has the role of human metabolite . It is a conjugate acid of N,N-dimethylethanolamine phosphate(1-) . It is also related to or classified as phosphoethanolamine .


The molecule <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is 6,8-Di-C-methylkaempferol 3,7-dimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=C(CC(=O)O)O</smiles> is a 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is a 3-hydroxymonocarboxylic acid and an enol. It is a tautomer of an acetoacetic acid.


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


The molecule <smiles>COP([O-])([O-])=O</smiles> <smiles>COP([O-])([O-])=O</smiles> is dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of epitope . It has the role of phosphoantigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1</smiles> <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. Its functional parent is arachidonic acid . It is a conjugate acid of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-).


The molecule <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C(O)=O)[C@]3([H])C2</smiles> <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C(O)=O)[C@]3([H])C2</smiles> is A monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of bacterial metabolite . It is a conjugate acid of platencin(1-) .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ketone , aromatic amide .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]1(C)CC(=O)c2c(C1)ccc1C(=O)c3c(O)c(ccc3C(=O)c21)[C@H]1C[C@@]2([H])O[C@@]3([H])CC(=O)[C@H](C)O[C@@]3([H])O[C@]2([H])[C@@H](C)O1</smiles> <smiles>[H][C@]1(O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]1(C)CC(=O)c2c(C1)ccc1C(=O)c3c(O)c(ccc3C(=O)c21)[C@H]1C[C@@]2([H])O[C@@]3([H])CC(=O)[C@H](C)O[C@@]3([H])O[C@]2([H])[C@@H](C)O1</smiles> is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has the role of antineoplastic agent . Its functional parent is tetrangomycin .  It is also related to or classified as glycoside  . It is also related to or classified as C-glycosyl compound , angucycline antibiotic .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. Its functional parent is ITP . Its functional parent is ethanol . It is also related to or classified as organic triphosphate .


The molecule <smiles>CC1=NC2=CC=CC=C2C1=CNNC(=O)CNC3=CC4=C(C=C3)OCO4</smiles> <smiles>CC1=NC2=CC=CC=C2C1=CNNC(=O)CNC3=CC4=C(C=C3)OCO4</smiles> is 2-(1,3-benzodioxol-5-ylamino)-N'-[(2-methyl-3-indolylidene)methyl]acetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1</smiles> <smiles>[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1</smiles> is A beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and  4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has the role of antimetabolite . It has the role of antilipemic drug . It has the role of anticholesteremic drug . It is also related to or classified as beta-lactam  . It is also related to or classified as organofluorine compound  . It is also related to or classified as azetidines .


The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)O)NC(C=1C=CC=CC1)=O)N</smiles> <smiles>C(=N)(NCCC[C@@H](C(=O)O)NC(C=1C=CC=CC1)=O)N</smiles> is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. Its functional parent is benzoic acid . It is also related to or classified as N-acyl-L-arginine  . It is also related to or classified as benzamides .


The molecule <smiles>C[N+](C)(C)CCCC([C@@H](C(=O)[O-])[NH3+])O</smiles> is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.


The molecule <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O</smiles> is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. Its functional parent is linoleic acid . It is a conjugate acid of 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as octadecanoid , epoxy fatty acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-).


The molecule <smiles>C1=CC=NC(=C1)C(=O)OCC(=O)C2=CC=C(S2)Cl</smiles> <smiles>C1=CC=NC(=C1)C(=O)OCC(=O)C2=CC=C(S2)Cl</smiles> is 2-pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C11OC21</smiles> <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C11OC21</smiles> is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from  Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HIV-1 agent . Its functional parent is morellic acid . It is also related to or classified as epoxide  .  It is also related to or classified as phenols  . It is also related to or classified as polycyclic cage , dioxo monocarboxylic acid , cyclic ketone , organic heterohexacyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. Its functional parent is XTP . Its functional parent is ethanol . It is also related to or classified as organic triphosphate .


The molecule <smiles>C1CNC1C(=O)O</smiles> is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.


The molecule <smiles>CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as epoxyoctadecenoate , epoxy fatty acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)C(=O)O</smiles> is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. It derives from a carbamic acid.


The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> is A ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has the role of Escherichia coli metabolite . Its functional parent is 3-dehydro-L-gulonic acid . It is a conjugate acid of 3-dehydro-L-gulonate 6-phosphate . It is also related to or classified as ketoaldonic acid derivative .


The molecule <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is A dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of anti-HIV-1 agent . Its functional parent is morellin .  It is also related to or classified as phenols  . It is also related to or classified as polycyclic cage , dioxo monocarboxylic acid , cyclic ether , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol. Its functional parent is UTP . Its functional parent is ethanol . It is also related to or classified as organic triphosphate .


The molecule <smiles>NC(=O)NC(=O)CC(O)=O</smiles> <smiles>NC(=O)NC(=O)CC(O)=O</smiles> is the ureido derivative of malonic acid. Its functional parent is malonic acid . It is a conjugate acid of 3-oxo-3-ureidopropanoate . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>C([C@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O</smiles> <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O</smiles> is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. Its functional parent is linoleic acid . It is a conjugate acid of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as octadecanoid , epoxy fatty acid .


The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyhexadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O</smiles> is a cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a diarylheptanoid, an aromatic ether, a member of methoxybenzenes, a member of phenols and a cyclic ketone.


The molecule <smiles>CC(C)=CCOc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>CC(C)=CCOc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is (2S)-flavanone . It is also related to or classified as trihydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. Its functional parent is ethanol . Its functional parent is dTDP . It is also related to or classified as organic diphosphate .


The molecule <smiles>C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O</smiles> is a heterocyclyl sulfate. It derives from a Renilla luciferin. It is a conjugate acid of a Renilla luciferyl sulfate(1-).


The molecule <smiles>CCCCC\C=C/CC1OC1CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC1OC1CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as epoxyoctadecenoate .


The molecule <smiles>CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2</smiles> is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline.


The molecule <smiles>OC(Cc1ccc(O)c(O)c1)C([O-])=O</smiles> <smiles>OC(Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COC1=C(C=CC(=C1)SC)C(=O)N2CCCCCC2</smiles> <smiles>COC1=C(C=CC(=C1)SC)C(=O)N2CCCCCC2</smiles> is 1-azepanyl-[2-methoxy-4-(methylthio)phenyl]methanone. It is also related to or classified as thiol  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cc(OC)cc(O)c1C2=O</smiles> <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cc(OC)cc(O)c1C2=O</smiles> is A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>O.O.C/C=N/C(C(=O)[O-])C(C)O.[Fe+2].C/C=N/C(C(=O)[O-])C(C)O</smiles> <smiles>O.O.C/C=N/C(C(=O)[O-])C(C)O.[Fe+2].C/C=N/C(C(=O)[O-])C(C)O</smiles> is Ferrotrenine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. Its functional parent is ethanol . Its functional parent is dUTP . It is also related to or classified as organic triphosphate .


The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has the role of metabolite . Its functional parent is dehydroepiandrosterone . Its functional parent is beta-D-glucuronic acid . It is a conjugate acid of dehydroepiandrosterone 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a beta-D-glucoside and a trihydroxyflavone. It derives from a luteolin.


The molecule <smiles>C1(CCCCCCCC(=O)O)C(CCCCCCC(O)C)O1</smiles> <smiles>C1(CCCCCCCC(=O)O)C(CCCCCCC(O)C)O1</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. Its functional parent is 9,10-epoxyoctadecanoic acid . It is a conjugate acid of 9,10-epoxy-17-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid , epoxy fatty acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>CC(=O)N[C@@H](CCP(=O)(C)[O-])C(=O)[O-]</smiles> is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phosphinothricin.


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .