The molecule <smiles>OP(O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12</smiles> <smiles>OP(O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12</smiles> is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has the role of chromogenic compound . Its functional parent is indoxyl .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as organobromine compound  . It is also related to or classified as indoles , aryl phosphate .


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1</smiles> is A glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has the role of metabolite . Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A rac-1,2-diglyceride that is composed of equal amounts of  1-lauroyl-2-oleoyl-sn-glycerol and  2-oleoyl-3-lauroyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monomyristoylglycerol  .


The molecule <smiles>OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. Its functional parent is galactonic acid . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride with dodecanoyl (lauroyl) as the acyl group. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol that has  oleoyl and myristoyl as 2- and 3-acyl groups respectively. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-myristoyl-2-oleoylglycerol  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A rac-1,2-diglyceride composed of equal amounts of 1-palmitoyl-2-oleoyl-sn-glycerol and  2-oleoyl-3-palmitoyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has the role of metabolite . Its functional parent is luteolin .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A  rac-1-monoacylglycerol comprising equal amounts of 1-lauroyl-sn-glycerol and 3-lauroyl-sn-glycerol. It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A  rac-1,2-diglyceride composed of equal amounts of 1-myristoyl-2-oleoyl-sn-glycerol and 2-oleoyl-3-myristoyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has the role of plant metabolite . It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monostearoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-palmitoyl-2-oleoylglycerol  .


The molecule <smiles>O[C@H]1COC(O)(C[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@H]1COC(O)(C[C@@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-monomyristoylglycerol  .


The molecule <smiles>CCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCC(=O)OCC(O)CO</smiles> is A  rac-1-monoacylglycerol composed of equal amounts of 3-decanoyl-sn-glycerol and 1-decanoyl-sn-glycerol. It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has the role of metabolite . Its functional parent is apigenin .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .


The molecule <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1</smiles> <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1</smiles> is A N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as pyridines , pyrimidines .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monolinolein  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A  rac-1-monoacylglycerol  composed of equal amounts of 3-stearoyl-sn-glycerol and  1-stearoyl-sn-glycerol. It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> is A trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has the role of metabolite . Its functional parent is trans-ferulic acid . Its functional parent is isovitexin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone , cinnamate ester , disaccharide derivative .


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O</smiles> is A C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has the role of metabolite . Its functional parent is trans-sinapic acid . Its functional parent is isovitexin .  It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as C-glycosyl compound , cinnamate ester , monohydroxyflavone .


The molecule <smiles>CCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has decanoyl (capryl) as the acyl group. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as monodecanoylglycerol  .


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is isoscoparin .  It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as C-glycosyl compound , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-monostearoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as 1-monoglyceride  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has the role of metabolite . Its functional parent is luteolin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-linoleoyl-2-oleoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(O)CO</smiles> is A rac-1-monoacylglycerol that is composed of equal amounts of 1-myristoyl-sn-glycerol and  3-myristoyl-sn-glycerol. It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol where alpha-linolenoyl is the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-alpha-linolenoylglycerol  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> is A  rac-1-monoacylglycerol that is composed of equal amounts of 1-linoleoyl-sn-glycerol and 3-linoleoyl-sn-glycerol. It has the role of human metabolite . It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> is A rac-1-monoacylglycerol that is composed of equal amounts of 1-alpha-linolenoyl-sn-glycerol and 3-alpha-linolenoyl-sn-glycerol. It is also related to or classified as rac-1-monoacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-stearoyl-2-oleoylglycerol  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A  2,3-diacyl-sn-glycerol where oleoyl and arachidonoyl form the 2- and 3-acyl groups respectively. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-arachidonoyl-2-oleoylglycerol  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO</smiles> is A  3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-alpha-linolenoylglycerol  .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A  1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A  rac-1,2-diglyceride that is composed of equal amounts of 2-oleoyl-3-alpha-linolenoyl-sn-glycerol and 1-alpha-linolenoyl-2-oleoyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has the role of Mycoplasma genitalium metabolite . Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as diacylglycerol 32:1  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as 1-alpha-linolenoyl-2-oleoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has octadecadienoyl (linoleoyl) as the acyl group. It has the role of antiviral agent . It has the role of plant metabolite . Its functional parent is linoleic acid . It is also related to or classified as 1-acylglycerol 18:2  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A rac-1,2-diglyceride that is composed of equal amounts of 1-arachidonoyl-2-oleoyl-sn-glycerol and  2-oleoyl-3-arachidonoyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has the role of metabolite . Its functional parent is hexadecan-1-ol . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is the S-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as 1,2-dioleoyl-3-palmitoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diglyceride with stearoyl and oleoyl as the acyl groups. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CO</smiles> <smiles>CCCCCCCCCCCCCCC(O)CO</smiles> is A glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It is also related to or classified as glycol  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A  2,3-diacyl-sn-glycerol where oleoyl and alpha-linolenoyl form the 2- and 3-acyl groups respectively. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as 1-alpha-linolenoyl-2-oleoylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. Its functional parent is 1,2-hexadecanediol . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that is apigenin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has the role of metabolite . Its functional parent is apigenin . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .


The molecule <smiles>CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\C(CC2=C1C(=O)OC2=O)=C/C</smiles> <smiles>CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\C(CC2=C1C(=O)OC2=O)=C/C</smiles> is A cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has the role of herbicide . It has the role of metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as organic heterobicyclic compound , cyclic dicarboxylic anhydride .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A rac-1,2-diglyceride composed of equal amounts of  1-linoleoyl-2-oleoyl-sn-glycerol and  3-linoleoyl-2-oleoyl-sn-glycerol. It is also related to or classified as rac-1,2-diglyceride  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of ten thymidine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has the role of epitope . It is also related to or classified as oligonucleotide  .


The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a conjugate acid of (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of eight thymidine residues connected via 3'->5' phosphodiester linkages. It has the role of epitope . It is also related to or classified as oligonucleotide  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has alpha-linolenoyl as the acyl group. Its functional parent is alpha-linolenic acid . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is also related to or classified as 3-acyl-sn-glycerol  . It is also related to or classified as 1-monolinolein  .


The molecule <smiles>O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin  consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has the role of metabolite . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has the role of metabolite . Its functional parent is (+)-catechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. Its functional parent is oleic acid . Its functional parent is linoleic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCC</smiles> is A wax ester obtained by the formal condensation of hexadecen-1-ol with  oleic acid. Its functional parent is oleic acid . Its functional parent is palmitoleyl alcohol . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A wax ester resulting from the formal condensation of both the hydroxy groups of  hexadecane-1,2-diol with two molecules of  palmitic acid. Its functional parent is hexadecanoic acid . Its functional parent is 1,2-hexadecanediol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. Its functional parent is hexadecan-1-ol . Its functional parent is oleic acid . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. Its functional parent is oleic acid . Its functional parent is octadecan-1-ol . It is also related to or classified as wax ester 36:1  .


The molecule <smiles>CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. Its functional parent is oleic acid . Its functional parent is decan-1-ol . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. Its functional parent is oleic acid . Its functional parent is (9Z)-octadecen-1-ol . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diglyceride with linolenoyl and oleoyl as the two acyl groups. Its functional parent is oleic acid . Its functional parent is alpha-linolenic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has the role of antioxidant . It has the role of metabolite . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>C(CCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)=O)C</smiles> <smiles>C(CCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)=O)C</smiles> is A  wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. Its functional parent is hexadecan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as octadecanoate ester  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor . Its functional parent is (+)-catechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. Its functional parent is oleic acid . Its functional parent is icosan-1-ol . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is icosane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> is A triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a conjugate acid of holothurin A4(1-) . It is also related to or classified as heterocyclyl sulfate , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>OC(=O)CNC(=O)c1cccnc1</smiles> <smiles>OC(=O)CNC(=O)c1cccnc1</smiles> is an N-acylglycine having nicotinoyl as the acyl substituent. It has the role of human urinary metabolite . It is also related to or classified as N-acylglycine  .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has the role of antioxidant . It has the role of metabolite . It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of lipoxygenase inhibitor . It has the role of anti-inflammatory agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has the role of antioxidant . It has the role of metabolite . Its functional parent is (+)-catechin . It is also related to or classified as proanthocyanidin , hydroxyflavan , polyphenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A wax ester obtained by the formal condensation of  hexadecan-1-ol with  palmitoleic acid. Its functional parent is hexadecan-1-ol . Its functional parent is palmitoleic acid . It is also related to or classified as wax ester  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively  in a beta-configuration. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has the role of metabolite . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It has the role of anti-inflammatory agent . Its functional parent is (+)-catechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> <smiles>C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of mouse metabolite . Its functional parent is oleic acid . Its functional parent is linoleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> <smiles>Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is a conjugate acid of nelfinavir . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4ccc(O)c(O)c4)c(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4ccc(O)c(O)c4)c(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , hydroxyflavan , polyphenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has the role of human metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 18:0  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as docosadienoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> is A fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has the role of animal metabolite . It has the role of coral metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as cycloalkatriene  . It is also related to or classified as macrocycle  .


The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O</smiles> is A triterpenoid saponin that is a  tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a conjugate acid of holothurin A3(1-) . It is also related to or classified as heterocyclyl sulfate , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3R)-citramalyl-CoA. It is also related to or classified as citramalyl-CoA(5-)  .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. Its functional parent is all-cis-icosa-5,8,14-trienoic acid . It is a conjugate acid of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has the role of antioxidant . It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B2 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>C[C@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> <smiles>C[C@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of (S)-2-(4-chloro-2-methylphenoxy)propanoate . It is also related to or classified as 2-(4-chloro-2-methylphenoxy)propanoic acid  .


The molecule <smiles>CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCO</smiles> <smiles>CCCCCC\C=C/CCCCCCCCO</smiles> is A member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has the role of epitope . It is also related to or classified as hexadecen-1-ol .


The molecule <smiles>C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> <smiles>C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O</smiles> is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has the role of phenoxy herbicide . It is a conjugate acid of (R)-2-(4-chloro-2-methylphenoxy)propanoate . It is also related to or classified as 2-(4-chloro-2-methylphenoxy)propanoic acid  .


The molecule <smiles>CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>Nc1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O</smiles> is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has the role of dye . It has the role of allergen . Its functional parent is azobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as primary arylamine  .


The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC(O)=O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCC[C@@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> <smiles>CCCC[C@@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has R configuration. It is also related to or classified as 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile  .


The molecule <smiles>CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> <smiles>CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has S configuration. It is also related to or classified as 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile  .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid in which the oxo group is located at position 8 and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is a conjugate acid of 8-oxo-ETE(1-) . It is also related to or classified as oxoicosatetraenoic acid .


The molecule <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N</smiles> <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N</smiles> is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of pararosaniline free base . It is also related to or classified as iminium ion .


The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxo monocarboxylic acid anion , phenolate anion .


The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC</smiles> <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC</smiles> is A phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(O)=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(O)=O</smiles> is A polyprenol phosphate that is the monophosphate derivative of phytol. Its functional parent is phytol . It is a conjugate acid of phytyl phosphate(2-) . It is also related to or classified as polyprenol phosphate .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCCCCC[C@H](O)\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCCCCC[C@H](O)\C=C\CCCCCCC(O)=O</smiles> is A HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of (8E,10S)-10-hydroxy-8-octadecenoate . It is also related to or classified as HOME .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>COc1cc(C=CC(=O)NCCCCNC(N)=N)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)NCCCCNC(N)=N)ccc1O</smiles> is A member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-hydroxy-3-methoxycinnamid with the amino group of agmatine. It is also related to or classified as guaiacols  . It is also related to or classified as cinnamamides , guanidines .


The molecule <smiles>C(CCCCCC)CCC(=O)OCC(CO)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>C(CCCCCC)CCC(=O)OCC(CO)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as decanoyl and oleoyl respectively. Its functional parent is oleic acid . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(O)=O</smiles> is the (3R)-diastereomer of citramalyl-CoA. Its functional parent is D-citramalic acid . It is a conjugate acid of (3R)-citramalyl-CoA(5-) . It is also related to or classified as citramalyl-CoA  .


The molecule <smiles>O[C@H]1COC(O)(C[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1COC(O)(C[C@@H]1O)C(O)=O</smiles> is A ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of 3-deoxy-L-threo-hex-2-ulopyranosonate . It is also related to or classified as ketoaldonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is also related to or classified as triglyceride  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B1 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O</smiles> <smiles>C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. Its functional parent is mesaconic acid . It is a conjugate acid of 3-methylfumaryl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. Its functional parent is phytol . It is a conjugate acid of phytyl diphosphate(3-) . It is also related to or classified as (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate  .


The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCCCCC[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of (8E,10S)-10-hydroperoxy-8-octadecenoate . It is also related to or classified as hydroperoxyoctadecenoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has the role of mouse metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as 1,2-dioleoyl-3-palmitoylglycerol  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)NO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)NO)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has the role of metabolite . Its functional parent is procyanidin B4 . Its functional parent is gallic acid . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B1 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC</smiles> <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC</smiles> is nifedipine. It has the role of vasodilator agent . It has the role of calcium channel blocker . It has the role of tocolytic agent . It has the role of human metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydropyridine  . It is also related to or classified as C-nitro compound .


The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as methyl ester  . It is also related to or classified as uridine 5'-phosphate .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is (-)-epicatechin-(4alpha->8)-(-)-epicatechin . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has the role of metabolite . Its functional parent is procyanidin B4 . Its functional parent is gallic acid . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B3. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B3 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has the role of metabolite . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O</smiles> is A uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen. It is also related to or classified as uridine phosphate .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O</smiles> is uridine bearing an additional carboxymethyl substituent at position 5. It is also related to or classified as uridines .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (+)-gallocatechin and (-)-epicatechin units joined by a (4alpha->8)-linkage. It has the role of metabolite . Its functional parent is (+)-gallocatechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (+)-gallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4beta->8)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (+)-gallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A proanthocyanidin consisting of (-)-epicatechin and (-)-epigallocatechin units joined by a (4beta->8)-linkage. It has the role of metabolite . Its functional parent is (-)-epigallocatechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin consisting of (-)-epigallocatechin and (-)-epicatechin units joined by a (4beta->8)-linkage. It has the role of metabolite . Its functional parent is (-)-epigallocatechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (+)-gallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. It has the role of metabolite . Its functional parent is (+)-gallocatechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (-)-epigallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O</smiles> is A proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (+)-gallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](C)C=C(OC)C(=O)[C@]3(C)[C@@]3([H])[C@H](O)[C@@H](OC)[C@@](C)(O)[C@]([H])(CC(O)O1)[C@]23C</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](C)C=C(OC)C(=O)[C@]3(C)[C@@]3([H])[C@H](O)[C@@H](OC)[C@@](C)(O)[C@]([H])(CC(O)O1)[C@]23C</smiles> is A  quassinoid  that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has the role of antifeedant . It is also related to or classified as lactol  . It is also related to or classified as organic heterotetracyclic compound , quassinoid .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A proanthocyanidin consisting of (+)-catechin and (-)-epigallocatechin units joined by a (4alpha->8)-linkage. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is (-)-epigallocatechin . It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , polyphenol .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is delphinidin . 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 anthocyanin cation  . It is also related to or classified as polyphenol , cinnamate ester .


The molecule <smiles>N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O</smiles> <smiles>N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O</smiles> is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-arginine. It has the role of metabolite . It is also related to or classified as guanidines , pyrimidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>[NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O</smiles> <smiles>[NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of (2S,3R)-capreomycidine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B2 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is delphinidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is procyanidin B3 . It is also related to or classified as proanthocyanidin , gallate ester , biflavonoid , polyphenol .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C/c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C/c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-4-coumaric acid . Its functional parent is delphinidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , cinnamate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is also related to or classified as triacylglycerol 50:1  .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-4-coumaric acid . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>CC(C)O[P@@](C)(F)=O</smiles> <smiles>CC(C)O[P@@](C)(F)=O</smiles> is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin . It is also related to or classified as isopropyl methylphosphonofluoridate  .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as aromatic ether .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has the role of epitope . It is also related to or classified as oligonucleotide  .


The molecule <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is peonidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC(Oc1ccc(Cl)cc1C)C(O)=O</smiles> <smiles>CC(Oc1ccc(Cl)cc1C)C(O)=O</smiles> is A monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. Its functional parent is rac-lactic acid . It is also related to or classified as monocarboxylic acid , aromatic ether , monochlorobenzenes .


The molecule <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-4-coumaric acid . Its functional parent is peonidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is trans-4-coumaric acid . Its functional parent is malvidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of five 2-deoxyuridine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide  .


The molecule <smiles>CC(C)O[P@](C)(F)=O</smiles> <smiles>CC(C)O[P@](C)(F)=O</smiles> is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of neurotoxin . It is also related to or classified as isopropyl methylphosphonofluoridate  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of two thymidine residues connected via a 3'->5' phosphodiester linkage. It is also related to or classified as oligonucleotide  .


The molecule <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is trans-4-coumaric acid . Its functional parent is peonidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O</smiles> is A carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. Its functional parent is 2-amino-2-deoxy-D-gluconic acid . It is a conjugate acid of D-glucosaminic acid 6-phosphate(2-) . It is also related to or classified as carbohydrate phosphate , gluconic acid derivative .


The molecule <smiles>O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O[C@@H]1C=CC(=C[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C=CC(=C[C@H]1O)C(O)=O</smiles> is A cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a conjugate acid of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate .  It is also related to or classified as cyclohexadienediol  . It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COC(\C=C\C([O-])=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12</smiles> <smiles>COC(\C=C\C([O-])=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12</smiles> is A monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COc1cccc(c1)C1(O)CCCCC1CN(C)C</smiles> <smiles>COc1cccc(c1)C1(O)CCCCC1CN(C)C</smiles> is A tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. Its functional parent is cyclohexanol . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-4-coumaric acid . Its functional parent is petunidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is trans-4-coumaric acid . Its functional parent is petunidin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , aromatic ether , cinnamate ester .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of twelve thymidine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide  .


The molecule <smiles>COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C</smiles> <smiles>COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is a conjugate acid of (R,R)-tramadol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C</smiles> <smiles>COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C</smiles> is A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has the role of opioid analgesic . It has the role of adrenergic uptake inhibitor . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It has the role of nicotinic antagonist . It has the role of serotonin uptake inhibitor . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It has the role of NMDA receptor antagonist . It has the role of delta-opioid receptor agonist . It has the role of capsaicin receptor antagonist . It is also related to or classified as 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol  .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has the role of metabolite . It is also related to or classified as trihydroxyflavone , kaempferol O-glucuronide .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc3oc(cc(=O)c23)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc3oc(cc(=O)c23)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has the role of metabolite . It is also related to or classified as luteolin O-glucuronoside , trihydroxyflavone .


The molecule <smiles>O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has the role of metabolite . It is also related to or classified as trihydroxyflavone , kaempferol O-glucuronide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O</smiles> <smiles>CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O</smiles> is nilutamide. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as C-nitro compound , imidazolidinone , (trifluoromethyl)benzenes .


The molecule <smiles>COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C</smiles> <smiles>COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C</smiles> is A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has the role of metabolite . It has the role of opioid analgesic . It has the role of adrenergic uptake inhibitor . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It has the role of nicotinic antagonist . It has the role of serotonin uptake inhibitor . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It has the role of NMDA receptor antagonist . It has the role of delta-opioid receptor agonist . It has the role of capsaicin receptor antagonist . It is also related to or classified as 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol  .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 7-position. It has the role of metabolite . It is also related to or classified as trihydroxyflavone , kaempferol O-glucuronide .


The molecule <smiles>OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinofuranosyl residue at position 3. It has the role of metabolite . Its functional parent is (+)-taxifolin . Its functional parent is alpha-L-arabinofuranose . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as alpha-L-arabinofuranoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as stearoyl, arachidonoyl and oleoyl respectively. Its functional parent is arachidonic acid . Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as triacyl-sn-glycerol  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,3-diglyceride with both acyl groups specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as diacylglycerol (18:1/0:0/18:1)  . It is also related to or classified as dioleoylglycerol  . It is also related to or classified as 1,3-diglyceride  .


The molecule <smiles>O[C@@H]1CO[C@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has the role of metabolite . Its functional parent is (+)-taxifolin . Its functional parent is alpha-D-arabinopyranose . It is also related to or classified as 4'-hydroxyflavanones  .     It is also related to or classified as alpha-D-arabinopyranoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>O[C@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has the role of metabolite . Its functional parent is (+)-taxifolin . Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has the role of metabolite . It is also related to or classified as luteolin O-glucuronoside , trihydroxyflavone .


The molecule <smiles>COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C</smiles> <smiles>COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is a conjugate acid of (S,S)-tramadol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O[C@@H]1CO[C@H](O[C@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](O[C@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is (-)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has the role of metabolite . Its functional parent is alpha-D-arabinopyranose . Its functional parent is (-)-epitaxifolin . It is also related to or classified as 4'-hydroxyflavanones  .     It is also related to or classified as alpha-D-arabinopyranoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is beta-D-glucose . Its functional parent is isorhamnetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>O[C@@H]1CO[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (-)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has the role of metabolite . Its functional parent is beta-D-xylose . Its functional parent is (-)-taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-xyloside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-oleoylglycerol  .


The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1cc(ccc1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O</smiles> is A glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is beta-D-glucose . Its functional parent is isorhamnetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .