The molecule <smiles>Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> <smiles>Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> is A member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has the role of psychotropic drug . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of second generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridopyrimidine  . It is also related to or classified as heteroarylpiperidine , 1,2-benzoxazoles .


The molecule <smiles>C=1(C=C(C=CC1)CC(CCC(O)=O)O)OS(=O)(=O)O</smiles> <smiles>C=1(C=C(C=CC1)CC(CCC(O)=O)O)OS(=O)(=O)O</smiles> is 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CC(CCC(O)=O)O</smiles> <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CC(CCC(O)=O)O</smiles> is 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>OC(=O)C1=CC=C(O)C(O)=C1O</smiles> <smiles>OC(=O)C1=CC=C(O)C(O)=C1O</smiles> is A trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 3, and 4. It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , trihydroxybenzoic acid .


The molecule <smiles>C(CC([O-])=O)(OC(CCCCCCCC=C)=O)C[N+](C)(C)C</smiles> <smiles>C(CC([O-])=O)(OC(CCCCCCCC=C)=O)C[N+](C)(C)C</smiles> is 9-Decenoylcarnitine. It is also related to or classified as O-decenoylcarnitine  . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C=1(C=C(C=CC1)CC2CCC(O2)=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O</smiles> <smiles>C=1(C=C(C=CC1)CC2CCC(O2)=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O</smiles> is A butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has the role of human urinary metabolite . It is also related to or classified as beta-D-glucosiduronic acid , butan-4-olide .


The molecule <smiles>C1(=CC(=CC(=C1)OC)OC)O</smiles> <smiles>C1(=CC(=CC(=C1)OC)OC)O</smiles> is 3,5-Dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is CE(20:4(8Z,11Z,14Z,17Z)). It is also related to or classified as cholesteryl icosatetraenoate  . It is also related to or classified as CE(20:4)  .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 3. It is a biochemical marker of peripheral tissue androgen metabolism. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is beta-D-glucuronic acid . Its functional parent is 5alpha-androstane-3alpha,17beta-diol .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> <smiles>Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has the role of plant metabolite .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C=1(C=C(C=CC1O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O</smiles> <smiles>C=1(C=C(C=CC1O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O</smiles> is 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\C=C/CCCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\C=C/CCCCCC)[C@H](C)CCCC(C)C</smiles> is A cholesteryl octadecenoate in which the acy group is specified as (11Z)-octadec-11-enoyl. Its functional parent is cis-vaccenic acid . It is also related to or classified as cholesteryl octadecenoate  .


The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(C)CCCC(C)C</smiles> <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC)C(C)CCCC(C)C</smiles> is A cholesteryl ester obtained by formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with the 3-hydroxy group of cholesterol. Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as cholesteryl icosenoate  .


The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O</smiles> <smiles>C([C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O</smiles> is A 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 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 hexadecanoate ester  . It is also related to or classified as diacylglycerol 30:0  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCC)=O)O</smiles> <smiles>C([C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCC)=O)O</smiles> is A 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. Its functional parent is pentadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 30:0  .


The molecule <smiles>OS(=O)(=O)CC(S)CS</smiles> <smiles>OS(=O)(=O)CC(S)CS</smiles> is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is also related to or classified as dithiol , alkanesulfonic acid .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is kaempferol .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCC(=O)OCC</smiles> <smiles>CCCC(=O)OCC</smiles> is A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has the role of plant metabolite . Its functional parent is ethanol . It is also related to or classified as butyrate ester  .


The molecule <smiles>CCOC(=O)CCC(O)=O</smiles> <smiles>CCOC(=O)CCC(O)=O</smiles> is 4-Ethoxy-4-oxobutanoic acid.  It is also related to or classified as fatty acid ester  . It is also related to or classified as hemisuccinate .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has the role of human blood serum metabolite . Its functional parent is gamma-linolenic acid . It is also related to or classified as cholesteryl octadecatrienoate  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has the role of human blood serum metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is also related to or classified as cholesteryl icosatrienoate  .


The molecule <smiles>CCCCC\C=C/C</smiles> <smiles>CCCCC\C=C/C</smiles> is A 2-octene in which the double bond adopts a cis-configuration. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 2-octene  .


The molecule <smiles>CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1</smiles> <smiles>CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1</smiles> is A  N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. 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 sulfone  .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as pyridines , aromatic ether , pyrimidines .


The molecule <smiles>CCC(C)CC(C)CCCC(C)C</smiles> <smiles>CCC(C)CC(C)CCCC(C)C</smiles> is an alkane that is decane substituted by a methyl group at positions 2,6 and 8. It is a combustion product of natural gas. It has the role of volatile oil component . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC1CCC(C=C1)=C(C)C</smiles> <smiles>CC1CCC(C=C1)=C(C)C</smiles> is A p-menthadiene with double bonds at positions 2 and 4(8). It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as cycloalkene  . It is also related to or classified as p-menthadiene .


The molecule <smiles>CC(C)C1=CCC(C)CC1</smiles> <smiles>CC(C)C1=CCC(C)CC1</smiles> is xi-p-Menth-3-ene.  It is also related to or classified as monoterpene  . It is also related to or classified as alicyclic compound .


The molecule <smiles>CCCC\C=C\CC</smiles> <smiles>CCCC\C=C\CC</smiles> is A 3-octene in which the double bond adopts a trans-configuration. It has the role of human metabolite . It is also related to or classified as 3-octene  .


The molecule <smiles>[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC</smiles> <smiles>[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC</smiles> is rodiasine. It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>COc1c2ccoc2nc2c(O)cccc12</smiles> <smiles>COc1c2ccoc2nc2c(O)cccc12</smiles> is A quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has the role of metabolite .   It is also related to or classified as phenols  . It is also related to or classified as quinoline alkaloid , organic heterotricyclic compound , aromatic ether , cyclic ether .


The molecule <smiles>COC(=O)C1CCCCC1</smiles> <smiles>COC(=O)C1CCCCC1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has the role of flavouring agent . It has the role of human metabolite . Its functional parent is cyclohexanecarboxylic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCCC(=C)CC</smiles> <smiles>CCCCC(=C)CC</smiles> is an alkene that is heptane which carries a methylidene group at position 3. It has the role of human metabolite .  It is also related to or classified as alkene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC1=CC=CO1</smiles> <smiles>CC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a methyl group. It has the role of fuel . It has the role of flavouring agent . It has the role of hepatotoxic agent . It has the role of plant metabolite . It has the role of human urinary metabolite . It is also related to or classified as volatile organic compound , furans .


The molecule <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(OC)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has the role of plant metabolite . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>O=C(N)C1=C(N=CC=C1)CC</smiles> <smiles>O=C(N)C1=C(N=CC=C1)CC</smiles> is 6-Methylnicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1</smiles> <smiles>[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1</smiles> is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has the role of muscle relaxant . It has the role of neuromuscular agent . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>CCCCC\C=C\C</smiles> <smiles>CCCCC\C=C\C</smiles> is A 2-octene in which the double bond adopts a trans-configuration. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 2-octene  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC(C)C</smiles> <smiles>CCCCCCCCCCCC(=O)OC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has the role of human metabolite . Its functional parent is dodecanoic acid . It is also related to or classified as isopropyl ester  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCCCCC(C=C)=O</smiles> <smiles>CCCCCC(C=C)=O</smiles> is 1-Octen-3-one. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C=C1CC2CCC1C2(C)C</smiles> <smiles>C=C1CC2CCC1C2(C)C</smiles> is (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane. It is also related to or classified as monoterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>CC1=CC=C(C)O1</smiles> <smiles>CC1=CC=C(C)O1</smiles> is A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. It has the role of fuel . It has the role of antifungal agent . It has the role of fumigant . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of Maillard reaction product . It has the role of human urinary metabolite . It is also related to or classified as furans .


The molecule <smiles>CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1</smiles> <smiles>CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1</smiles> is A butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as sulfone  . It is also related to or classified as butenolide  .


The molecule <smiles>CC1=CN=CC=N1</smiles> <smiles>CC1=CN=CC=N1</smiles> is A member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a methyl group. It is a flavouring agent found in coffee, peanuts and red peppers. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of Maillard reaction product . It is also related to or classified as pyrazines .


The molecule <smiles>CN1[C@@](CCC1=O)(C2=C[N+](=CC=C2)[O-])[H]</smiles> <smiles>CN1[C@@](CCC1=O)(C2=C[N+](=CC=C2)[O-])[H]</smiles> is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has the role of drug metabolite . It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is nicotine .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyridine N-oxides , N-alkylpyrrolidine .


The molecule <smiles>CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2O)c1O</smiles> <smiles>CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2O)c1O</smiles> is A chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of anti-allergic agent . It has the role of K-ATP channel agonist . It has the role of apoptosis inducer .   It is also related to or classified as enone  . It is also related to or classified as benzenetriol , chromenol , methyl ketone , aromatic ketone .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is A carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has the role of plant metabolite . It has the role of food colouring . It is also related to or classified as carotenol .


The molecule <smiles>OC/C=C\CCCCC</smiles> <smiles>OC/C=C\CCCCC</smiles> is (Z)-oct-2-en-1-ol. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O</smiles> <smiles>CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O</smiles> is Rufloxacin. It is also related to or classified as quinolines , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>CCCC\C=C/CC</smiles> <smiles>CCCC\C=C/CC</smiles> is A 3-octene in which the double bond adopts a cis-configuration. It has the role of human metabolite . It is also related to or classified as 3-octene  .


The molecule <smiles>CCOC(=O)C1CCCCC1</smiles> <smiles>CCOC(=O)C1CCCCC1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with ethanol. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is cyclohexanecarboxylic acid .  It is also related to or classified as ethyl ester  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[O-][N+](=O)CCCCCCC</smiles> <smiles>[O-][N+](=O)CCCCCCC</smiles> is A primary nitroalkane that is heptane substituted by a nitro group at position 1. It has the role of human urinary metabolite . It is also related to or classified as primary nitroalkane  .


The molecule <smiles>OCCC=CCCCCCC</smiles> <smiles>OCCC=CCCCCCC</smiles> is (E)-3-decen-1-ol. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as unsaturated fatty alcohol .


The molecule <smiles>C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> is PC(20:3(5Z,8Z,11Z)/18:0). It is also related to or classified as PC(20:3/18:0)  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>OC1=CC=C(C(C)(C)C)C=C1C(C)(C)C</smiles> <smiles>OC1=CC=C(C(C)(C)C)C=C1C(C)(C)C</smiles> is A member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has the role of antioxidant . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as phenols  . It is also related to or classified as alkylbenzene  .


The molecule <smiles>[O-][N+](=O)CCCCCC</smiles> <smiles>[O-][N+](=O)CCCCCC</smiles> is A primary nitroalkane that is hexane substituted by a nitro group at position 1. It has the role of human urinary metabolite . It is also related to or classified as primary nitroalkane  .


The molecule <smiles>OCC=1OC(C(O)=O)=CC1</smiles> <smiles>OCC=1OC(C(O)=O)=CC1</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has the role of nematicide . It has the role of fungal metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as furoic acid .


The molecule <smiles>OC(=O)CCCC/C=C/C(O)=O</smiles> <smiles>OC(=O)CCCC/C=C/C(O)=O</smiles> is 2-Octenedioic acid. It is also related to or classified as dicarboxylic fatty acid , monounsaturated fatty acid .


The molecule <smiles>C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> is PC(20:3(8Z,11Z,14Z)/18:0). It is also related to or classified as PC(20:3/18:0)  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCN(CCC)CCc1cccc2NC(=O)Cc12</smiles> <smiles>CCCN(CCC)CCc1cccc2NC(=O)Cc12</smiles> is ropinirole. It has the role of central nervous system drug . It has the role of antiparkinson drug . It has the role of dopamine agonist . It has the role of antidyskinesia agent .  It is also related to or classified as tertiary amine  . It is also related to or classified as indolones .


The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=C3OC(C=4C=C(C=CC4C3=CC2)O)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=C3OC(C=4C=C(C=CC4C3=CC2)O)=O</smiles> is A member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has the role of human urinary metabolite .  It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , monosaccharide derivative , benzochromenone .


The molecule <smiles>C(CCCCCCCC)CCCCC(OC)=O</smiles> <smiles>C(CCCCCCCC)CCCCC(OC)=O</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)C1CCC(C)(O)CC1</smiles> <smiles>CC(C)C1CCC(C)(O)CC1</smiles> is A p-menthane monoterpenoid that is p-menthane carrying a hydroxy group at position 1. It has the role of volatile oil component . It has the role of human metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as volatile organic compound , p-menthane monoterpenoid .


The molecule <smiles>O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\C=C\CCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\C=C\CCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is SM(d16:1/24:1(15Z)). It is also related to or classified as N-acylhexadecasphingosine-1-phosphocholine  . It is also related to or classified as sphingomyelin  .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O</smiles> is A steroid aldehyde that is cortisol carrying a formyl group at position 18. It has the role of human urinary metabolite . Its functional parent is cortisol .  It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid aldehyde , glucocorticoid , mineralocorticoid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC(=C)C1Cc2c(O1)cc(O)c1c2n(C)c2ccccc2c1=O</smiles> <smiles>CC(=C)C1Cc2c(O1)cc(O)c1c2n(C)c2ccccc2c1=O</smiles> is Rutacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCCC1=CC=CO1</smiles> <smiles>CCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a pentyl group. It is found in many heat-processed foods and drinks. It has the role of plant growth stimulator . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of insect repellent . It has the role of Aspergillus metabolite . It has the role of bacterial metabolite . It has the role of human urinary metabolite . It is also related to or classified as furans .


The molecule <smiles>C(C/C=C\CCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> <smiles>C(C/C=C\CCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has the role of human metabolite . Its functional parent is (11Z)-icos-11-enoic acid . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\CCCCCCCC</smiles> <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has the role of human blood serum metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 38:4  .


The molecule <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and icosanoyl (arachidoyl) respectively. It has the role of human blood serum metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is icosanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 38:3  .


The molecule <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has the role of human blood serum metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 38:6  .


The molecule <smiles>Cn1c2ccccc2c(=O)c2c(O)cc3OC(Cc3c12)C1(C)CO1</smiles> <smiles>Cn1c2ccccc2c(=O)c2c(O)cc3OC(Cc3c12)C1(C)CO1</smiles> is Rutacridone epoxide. Its functional parent is acridone . It is also related to or classified as acridines , alkaloid antibiotic .


The molecule <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCC</smiles> <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and (9Z,12Z)-hexadecadienoyl respectively. It has the role of human metabolite . Its functional parent is (9Z,12Z)-hexadecadienoic acid . Its functional parent is (10Z,13Z,16Z)-docosatrienoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)CCCCCCC</smiles> <smiles>C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is (13Z,16Z)-docosadienoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C(CCCCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> <smiles>C(CCCCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has the role of human metabolite . Its functional parent is icosanoic acid . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C=C(C)C1=CC=C(C)CC1</smiles> <smiles>C=C(C)C1=CC=C(C)CC1</smiles> is A monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is p-menthane . It is also related to or classified as monoterpene  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>C(CCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCCCCC</smiles> <smiles>C(CCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has the role of human blood serum metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 38:6  .


The molecule <smiles>C(CCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> <smiles>C(CCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and octadecanoyl respectively. It has the role of human metabolite . Its functional parent is octadecanoic acid . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has the role of human blood serum metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is (11Z,14Z)-icosadienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 38:5  .


The molecule <smiles>CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C</smiles> <smiles>CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C</smiles> is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has the role of phytogenic insecticide . It has the role of ryanodine receptor modulator . It is also related to or classified as alkaloid  . It is also related to or classified as cyclic hemiketal .


The molecule <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC</smiles> <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has the role of human metabolite . Its functional parent is linoleic acid . Its functional parent is (13Z,16Z)-docosadienoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>CSC1=CC=C(C)O1</smiles> <smiles>CSC1=CC=C(C)O1</smiles> is A member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as methyl sulfide  . It is also related to or classified as furans .


The molecule <smiles>C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O</smiles> <smiles>C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O</smiles> is Glyceric acid 1,3-biphosphate. It is also related to or classified as acyclic mixed acid anhydride .


The molecule <smiles>C1CC(OC1CC=2C=C(C(=CC2)O)OC3C(C(C(C(C3C(O)=O)O)O)O)O)=O</smiles> <smiles>C1CC(OC1CC=2C=C(C(=CC2)O)OC3C(C(C(C(C3C(O)=O)O)O)O)O)=O</smiles> is 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC</smiles> <smiles>C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and linoleoyl  respectively. It has the role of human metabolite . Its functional parent is linoleic acid . Its functional parent is (10Z,13Z,16Z)-docosatrienoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C(C/C=C\CCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> <smiles>C(C/C=C\CCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has the role of human metabolite . Its functional parent is cis-vaccenic acid . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=CC4=C(C=C3F)OCC(N4CC#C)=O)=O</smiles> <smiles>C1CC2=C(CC1)C(N(C2=O)C3=CC4=C(C=C3F)OCC(N4CC#C)=O)=O</smiles> is A benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has the role of herbicide . It has the role of agrochemical . It has the role of teratogenic agent . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as dicarboximide  . It is also related to or classified as organofluorine compound  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as benzoxazine .


The molecule <smiles>C1=C(C(=CC=C1CCOC(C[C@@H]/2C(=CO[C@H](\C2=C/C)O)C(OC)=O)=O)O)O</smiles> <smiles>C1=C(C(=CC=C1CCOC(C[C@@H]/2C(=CO[C@H](\C2=C/C)O)C(OC)=O)=O)O)O</smiles> is 3,4-DHPEA-EA. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1O)OC</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1O)OC</smiles> is A 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has the role of human urinary metabolite . Its functional parent is 17beta-estradiol .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as C19-steroid , aromatic ether , 2-hydroxy steroid .


The molecule <smiles>C=1(C(=CC(=CC1C)C)C)C(C)CC(C)C</smiles> <smiles>C=1(C(=CC(=CC1C)C)C)C(C)CC(C)C</smiles> is Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol). It is also related to or classified as arene  . It is also related to or classified as terpene  .


The molecule <smiles>C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CCCCCCC</smiles> <smiles>C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and hexadecanoyl respectively. It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is (10Z,13Z,16Z)-docosatrienoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> is PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)). It is also related to or classified as 1-alpha-linolenoyl-2-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[C@@]12(CC[C@@H](C[C@@]1(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CC[C@H](C(C)C)CC)(C)[H])[H])[H])C)[H])[H])[H])O)C</smiles> <smiles>[C@@]12(CC[C@@H](C[C@@]1(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CC[C@H](C(C)C)CC)(C)[H])[H])[H])C)[H])[H])[H])O)C</smiles> is A 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has the role of anticholesteremic drug . It has the role of plant metabolite . It is also related to or classified as phytosterols , 3-hydroxy steroid .


The molecule <smiles>Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br</smiles> <smiles>Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br</smiles> is 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>N(CCCS(C)=O)=C=S</smiles> <smiles>N(CCCS(C)=O)=C=S</smiles> is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has the role of quorum sensing inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as isothiocyanate  .


The molecule <smiles>O=C(CCC)CCC</smiles> <smiles>O=C(CCC)CCC</smiles> is A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has the role of biomarker . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N</smiles> <smiles>C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N</smiles> is Deoxypyridinoline. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)C1CSCC(=N1)C(O)=O</smiles> <smiles>OC(=O)C1CSCC(=N1)C(O)=O</smiles> is A member of the class of 1,4-thiazines that is 3,6-dihydro-2H-1,4-thiazine substituted by carboxy groups at positions 3 and 5. It is a natural but non-proteogenic amino acid found in human urine and brain. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of human urinary metabolite . It is also related to or classified as sulfur-containing amino acid , dicarboxylic acid , 1,4-thiazine .


The molecule <smiles>OC=1C(C[C@@H](N)C(O)=O)=CC=CC1</smiles> <smiles>OC=1C(C[C@@H](N)C(O)=O)=CC=CC1</smiles> is A 2-hydroxyphenylalanine that has D-configuration. It has the role of human metabolite . It is also related to or classified as 2-hydroxyphenylalanine  .


The molecule <smiles>OC=1C(C[C@H](N)C(O)=O)=CC=CC1</smiles> <smiles>OC=1C(C[C@H](N)C(O)=O)=CC=CC1</smiles> is A 2-hydroxyphenylalanine that has L-configuration. It has the role of human metabolite . It is also related to or classified as 2-hydroxyphenylalanine  .


The molecule <smiles>CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O</smiles> <smiles>CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O</smiles> is (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid. It is also related to or classified as hydroxy fatty acid , octadecatrienoic acid , hydroxy monocarboxylic acid .


The molecule <smiles>C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(O)(=O)O</smiles> <smiles>C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(O)(=O)O</smiles> is PA(18:1(11Z)/18:1(9Z)). It is also related to or classified as phosphatidic acid 36:2  . It is also related to or classified as phosphatidic acid  .


The molecule <smiles>CC1=CSC=C1C</smiles> <smiles>CC1=CSC=C1C</smiles> is A thiophene that is substituted by methyl groups at positions 3 and 4. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human urinary metabolite . It is also related to or classified as thiophenes .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A 18-hydroxy steroid that is cortisol carrying a hydroxy group at position 18. Its urinary excretion is increased in patients with aldosterone-producing adenoma. It has the role of human urinary metabolite . Its functional parent is cortisol . It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 18-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCCCC(=O)OCCCC</smiles> <smiles>CCCCCC(=O)OCCCC</smiles> is A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has the role of insect attractant . It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is butan-1-ol .  It is also related to or classified as hexanoate ester  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC1=CC(C)=CO1</smiles> <smiles>CC1=CC(C)=CO1</smiles> is A member of the class of furans that is furan in which the hydrogens at positions 2 and 4 are replaced by methyl groups. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as furans .


The molecule <smiles>C(CC/C(=C/CC=1C(C=2C=CC=CC2C(C1C)=O)=O)/C)(=O)O</smiles> <smiles>C(CC/C(=C/CC=1C(C=2C=CC=CC2C(C1C)=O)=O)/C)(=O)O</smiles> is A member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has the role of human urinary metabolite . It is also related to or classified as 1,4-naphthoquinones , monocarboxylic acid .


The molecule <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> is PC(18:2(9Z,12Z)/16:1(9Z)). It is also related to or classified as PC(18:2/16:1)  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C=1(C=CC(=CC1O)OC)C(OS(=O)(=O)O)O</smiles> <smiles>C=1(C=CC(=CC1O)OC)C(OS(=O)(=O)O)O</smiles> is Hydroxymethoxyphenylcarboxylic acid-O-sulphate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=CC=3C=4C(OC(C3C2)=O)=CC(=CC4)O</smiles> <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=CC=3C=4C(OC(C3C2)=O)=CC(=CC4)O</smiles> is A member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has the role of human urinary metabolite .  It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , monosaccharide derivative , benzochromenone .


The molecule <smiles>[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4(C(CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])=O)C)[H])C)O</smiles> <smiles>[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4(C(CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])=O)C)[H])C)O</smiles> is A 3beta-hydroxy steroid that is 5beta-androstane substituted by a hydroxy group at position 3beta and an oxo group at position 17. It is a metabolite of testosterone. It has the role of androgen . It has the role of animal metabolite . It has the role of mouse metabolite . It has the role of human blood serum metabolite . It has the role of rat metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>S(OC(CO)C1=CC(OC)=C(O)C=C1)(O)(=O)=O</smiles> <smiles>S(OC(CO)C1=CC(OC)=C(O)C=C1)(O)(=O)=O</smiles> is 3-Methoxy-4-Hydroxyphenylglycol sulfate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC1CCC2(O1)C(C)=CCCC2(C)C</smiles> <smiles>CC1CCC2(O1)C(C)=CCCC2(C)C</smiles> is A norisoprenoid with forumula C13H22O that is a flavour component found in various essential oils such as raspberry oil and passion fruit oil. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It is also related to or classified as volatile organic compound , norisoprenoid , oxaspiro compound , olefinic compound .


The molecule <smiles>CN1CCC2=CC(O)=C(O)C=C2C1</smiles> <smiles>CN1CCC2=CC(O)=C(O)C=C2C1</smiles> is an isoquinolinol that is norsalsolinol substituted by a methyl group at position 2. It is present in normal human brain and also identified in the cerebrospinal fluid of patients with Parkinson's disease. It has the role of neurotoxin . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is norsalsolinol . It is also related to or classified as isoquinolinol , tertiary amino compound .


The molecule <smiles>C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(O)(=O)O</smiles> <smiles>C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(O)(=O)O</smiles> is PA(18:1(11Z)/18:1(11Z)). It is also related to or classified as phosphatidic acid 36:2  . It is also related to or classified as phosphatidic acid  .


The molecule <smiles>CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C</smiles> <smiles>CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C</smiles> is A carbotricyclic compound that is 1,5-dihydro-2H-2,4a-methanonaphthalene carrying four methyl groups at positions 1,1,5, and 5. It has the role of insect attractant . It has the role of volatile oil component . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It has the role of human metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as volatile organic compound , polycyclic olefin , carbotricyclic compound .


The molecule <smiles>C=1C=C2C(C=CN2)=CC1O</smiles> <smiles>C=1C=C2C(C=CN2)=CC1O</smiles> is A member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has the role of human metabolite . It is also related to or classified as hydroxyindoles .


The molecule <smiles>C([C@@H](N)CCSSCCC(N)C(=O)O)(=O)O</smiles> <smiles>C([C@@H](N)CCSSCCC(N)C(=O)O)(=O)O</smiles> is L-Homocystine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H]([C@@H](C[C@]4([C@@]3(CC=C2C1)[H])[H])O)O)C)[H])C)O</smiles> <smiles>[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H]([C@@H](C[C@]4([C@@]3(CC=C2C1)[H])[H])O)O)C)[H])C)O</smiles> is 5-Androstenetriol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCC=C</smiles> is an alkene that is dodecane containing one double bond at position 1. It is an intermediate used in the production of lubricants and surfactants. It has the role of mammalian metabolite . It has the role of human metabolite .  It is also related to or classified as dodecene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCC(=O)OC(C)C</smiles> <smiles>CCCC(=O)OC(C)C</smiles> is Isopropyl butyrate. It is also related to or classified as isopropyl ester  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C(C(N)C(O)=O)CONC(=N)NC(CC(O)=O)C(O)=O</smiles> <smiles>C(C(N)C(O)=O)CONC(=N)NC(CC(O)=O)C(O)=O</smiles> is Canavaninosuccinate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=C(C=CC1O)OC(CC(=O)O)=O</smiles> <smiles>C=1C=C(C=CC1O)OC(CC(=O)O)=O</smiles> is 4-Hydroxy-benzenepropanedioate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 16:0_16:1 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and palmitoyl respectively. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is palmitoleic acid . It is also related to or classified as PC(16:0_16:1) .


The molecule <smiles>[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCCCC/C=C\CCCCCC)=O</smiles> is 11Z-Octadecenylcarnitine. It is also related to or classified as fatty acid ester  . It is also related to or classified as O-octadecenoylcarnitine  .


The molecule <smiles>C=1C=CC(=C(C1)C(=O)OC)C(=O)O</smiles> <smiles>C=1C=CC(=C(C1)C(=O)OC)C(=O)O</smiles> is Monomethyl phthalate.  It is also related to or classified as methyl ester  . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>O=C\C=C/C1=CC=CC=C1</smiles> <smiles>O=C\C=C/C1=CC=CC=C1</smiles> is A 3-phenylprop-2-enal that has Z configuration. It has the role of volatile oil component . It is also related to or classified as 3-phenylprop-2-enal  .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl. It has the role of Caenorhabditis elegans metabolite . It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 50:0  .


The molecule <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C</smiles> is PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)). It is also related to or classified as 1-acyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(C(=O)OC)[C@@H]1[C@H](C(CC1)=O)CCCCC</smiles> <smiles>C(C(=O)OC)[C@@H]1[C@H](C(CC1)=O)CCCCC</smiles> is Methyl dihydrojasmonate. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>CCCC/C=C/C(C)=O</smiles> <smiles>CCCC/C=C/C(C)=O</smiles> is 3-Octen-2-one. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)C(O)=O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)C(O)=O)[C@H](C)CCCC(C)C</smiles> is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane-5-carboxylic acid. It has the role of human metabolite .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as cholestanoic acid , hydroxy monocarboxylic acid , 12alpha-hydroxy steroid .


The molecule <smiles>O(C(CC)=O)C(C)C</smiles> <smiles>O(C(CC)=O)C(C)C</smiles> is Isopropyl propionate. Its functional parent is propionic acid . It is also related to or classified as isopropyl ester  .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 52:1  .


The molecule <smiles>OC(CC/C=C\CCC(O)=O)=O</smiles> <smiles>OC(CC/C=C\CCC(O)=O)=O</smiles> is cis-4-Octenedioic acid. It is also related to or classified as dicarboxylic fatty acid , monounsaturated fatty acid .


The molecule <smiles>[H]C(=O)CCCCCCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCCCCCCCC</smiles> is A long-chain fatty aldehyde that is tridecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has the role of volatile oil component . It has the role of human metabolite . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as long-chain fatty aldehyde  .


The molecule <smiles>O(CCCC)C(CC)=O</smiles> <smiles>O(CCCC)C(CC)=O</smiles> is A propanoate ester of butan-1-ol. It has the role of insect attractant . It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is butan-1-ol . It is also related to or classified as propanoate ester  .


The molecule <smiles>CCCOC(CC)=O</smiles> <smiles>CCCOC(CC)=O</smiles> is A propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has the role of biomarker . It has the role of fungal metabolite . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is propan-1-ol . It is also related to or classified as propanoate ester  .


The molecule <smiles>CCCCC1=CC=CO1</smiles> <smiles>CCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a butyl group. It is a constituent found in several plant species and some cooked foods. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as furans .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 54:2  .


The molecule <smiles>[Na+].CCCCCCCCCCCCOS([O-])(=O)=O</smiles> <smiles>[Na+].CCCCCCCCCCCCOS([O-])(=O)=O</smiles> is an organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. It has the role of detergent . It has the role of protein denaturant . It is also related to or classified as organic sodium salt .


The molecule <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCC</smiles> is PC(o-20:0/18:3(9Z,12Z,15Z)). It is also related to or classified as 1-(1,2-saturated-acyl)-2-acyl-sn-glycerolipid  . It is also related to or classified as glycerophosphocholine .


The molecule <smiles>CCCC(=O)OCCC</smiles> <smiles>CCCC(=O)OCCC</smiles> is A butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has the role of insect attractant . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is propan-1-ol . It is also related to or classified as butyrate ester  .


The molecule <smiles>COC(=O)CCC1=CC=CC=C1</smiles> <smiles>COC(=O)CCC1=CC=CC=C1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 3-phenylpropionic acid with methanol. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of human metabolite . Its functional parent is 3-phenylpropionic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as benzenes .


The molecule <smiles>O(C)C1=CC(C(=O)O)=C(O)C=C1</smiles> <smiles>O(C)C1=CC(C(=O)O)=C(O)C=C1</smiles> is A methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has the role of bacterial metabolite . It has the role of human urinary metabolite . It is also related to or classified as methoxysalicylic acid .


The molecule <smiles>C(CCCC/C=C\CCC(=O)O)(O)=O</smiles> <smiles>C(CCCC/C=C\CCC(=O)O)(O)=O</smiles> is cis-4-Decenedioic acid. It is also related to or classified as dicarboxylic fatty acid , monounsaturated fatty acid .


The molecule <smiles>CC=1C=CC(=C(C1)OC)O</smiles> <smiles>CC=1C=CC(=C(C1)OC)O</smiles> is 2-Methoxy-4-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=CCc1ccc2OCOc2c1</smiles> <smiles>C=CCc1ccc2OCOc2c1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has the role of insecticide . It has the role of metabolite . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>COC1=CC=C(C=N1)C(=O)O</smiles> <smiles>COC1=CC=C(C=N1)C(=O)O</smiles> is 6-Methoxy-pyridine-3-carboxylic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>O=C(CCC)CC</smiles> <smiles>O=C(CCC)CC</smiles> is A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has the role of insect attractant . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F</smiles> <smiles>CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F</smiles> is A member of the class of  pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor .  It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles .


The molecule <smiles>CC1=CC=C(O1)C(O)=O</smiles> <smiles>CC1=CC=C(O1)C(O)=O</smiles> is A member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as furoic acid .


The molecule <smiles>C=1C=C(C=CC1C)C(C)=C</smiles> <smiles>C=1C=C(C=CC1C)C(C)=C</smiles> is p-Mentha-1,3,5,8-tetraene.  It is also related to or classified as monoterpene  . It is also related to or classified as monocyclic hydrocarbon .


The molecule <smiles>CCC(=O)C=C</smiles> <smiles>CCC(=O)C=C</smiles> is an enone that is pent-1-ene substituted by an oxo group at position 3. It has the role of flavouring agent . It has the role of genotoxin . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as enone  .


The molecule <smiles>C1=CC2C(CC1C)C2(C)C</smiles> <smiles>C1=CC2C(CC1C)C2(C)C</smiles> is (+)-4-Carene. It is also related to or classified as cycloalkene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is PC(O-24:0/18:3(9Z,12Z,15Z)). It is also related to or classified as 1-(1,2-saturated-acyl)-2-acyl-sn-glycerolipid  . It is also related to or classified as glycerophosphocholine .


The molecule <smiles>OC/C=C/CC</smiles> <smiles>OC/C=C/CC</smiles> is A 2-penten-1-ol in which the double bond has (E)-configuration. It is a volatile compound found in cooked mussels, olive oil, fermented cucumber brine and cashew apple juice.  It is also related to or classified as 2-penten-1-ol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 54:2  .


The molecule <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC</smiles> is PC(o-22:0/18:3(9Z,12Z,15Z)). It is also related to or classified as 1-(1,2-saturated-acyl)-2-acyl-sn-glycerolipid  . It is also related to or classified as glycerophosphocholine .


The molecule <smiles>C(C/C=C\CCCCCCCC)CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O</smiles> <smiles>C(C/C=C\CCCCCCCC)CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O</smiles> is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has the role of human urinary metabolite . It is also related to or classified as N-hydroxytetracosenoylsphingosine-1-phosphocholine  .


The molecule <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\C/C=C\CCCCC</smiles> is PC(O-22:2(13Z,16Z)/22:3(10Z,13Z,16Z)). It is also related to or classified as PC(O-22:2/22:3)  . It is also related to or classified as glycerophosphocholine .


The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O</smiles> <smiles>C(=C\C/C=C\CCCCC)\CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O</smiles> is an N-hydroxydocosadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z,16Z)-3-hydroxydocosa-13,16-enoyl. It has the role of human urinary metabolite . It is also related to or classified as N-hydroxydocosadienoylsphingosine-1-phosphocholine  .


The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)O)O)N</smiles> <smiles>C(=N)(NCCC[C@@H](C(=O)O)O)N</smiles> is Argininic acid. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)=C/C=C\C(C)=O</smiles> <smiles>CC(C)=C/C=C\C(C)=O</smiles> is 6-Methyl-3,5-heptadien-2-one. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCC</smiles> <smiles>C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCC</smiles> is an N-hydroxytetradecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has the role of human urinary metabolite . It is also related to or classified as N-hydroxytetradecenoylsphingosine-1-phosphocholine  .


The molecule <smiles>C(CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)CCC/C=C\CCCCCCCC</smiles> <smiles>C(CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)CCC/C=C\CCCCCCCC</smiles> is an N-hydroxydocosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z)-3-hydroxydocos-13-enoyl. It has the role of human urinary metabolite . It is also related to or classified as N-hydroxydocosenoylsphingosine-1-phosphocholine  .


The molecule <smiles>C=1(C[C@@H](C(O)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1</smiles> <smiles>C=1(C[C@@H](C(O)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1</smiles> is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is also related to or classified as benzamides , N-acyl-L-tyrosine .


The molecule <smiles>CC(C)=CC(C)=O</smiles> <smiles>CC(C)=CC(C)=O</smiles> is 4-Methyl-3-penten-2-one, 9CI. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC1CCC(C=C1)C(C)=C</smiles> <smiles>CC1CCC(C=C1)C(C)=C</smiles> is A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 3 and a prop-1-en-2-yl group at position 6 respectively. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as cycloalkene  . It is also related to or classified as p-menthadiene .


The molecule <smiles>C1CO[C@@](C[C@@H]1C)(C=C(C)C)[H]</smiles> <smiles>C1CO[C@@](C[C@@H]1C)(C=C(C)C)[H]</smiles> is A rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as rose oxide  .


The molecule <smiles>C1COC(CC1C)C=C(C)C</smiles> <smiles>C1COC(CC1C)C=C(C)C</smiles> is A member of the class of oxanes that is  tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has the role of plant metabolite . It is also related to or classified as monoterpenoid , oxanes , olefinic compound .


The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is isobutanol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>OC(=O)[C@@H](CC(O)=O)C</smiles> <smiles>OC(=O)[C@@H](CC(O)=O)C</smiles> is A 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is also related to or classified as 2-methylbutanedioic acid  .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@H]([C@@H]([C@@H]([C@@H](O%13)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@H]([C@@H]([C@@H]([C@@H](O%13)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C1CO[C@H](C[C@@H]1C)C=C(C)C</smiles> <smiles>C1CO[C@H](C[C@@H]1C)C=C(C)C</smiles> is A rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is also related to or classified as rose oxide  .


The molecule <smiles>C(N)(C(=O)OC)CCC(=O)O</smiles> <smiles>C(N)(C(=O)OC)CCC(=O)O</smiles> is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol.  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as glutamic acid derivative .


The molecule <smiles>C1CO[C@H](C[C@H]1C)C=C(C)C</smiles> <smiles>C1CO[C@H](C[C@H]1C)C=C(C)C</smiles> is A rose oxide that has R configuration at position 2 and S configuration at position 4. Also known as (+)-cis-rose oxide. It is also related to or classified as rose oxide  .


The molecule <smiles>C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCCCC</smiles> <smiles>C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCCCC</smiles> is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has the role of human urinary metabolite . It is also related to or classified as N-hydroxyhexadecenoylsphingosine-1-phosphocholine  .


The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1.Cl</smiles> <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1.Cl</smiles> is A hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has the role of mutagen . It has the role of antineoplastic agent . It has the role of fluorochrome . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[Na+].C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> <smiles>[Na+].C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has the role of fluorochrome . It has the role of histological dye . It has the role of food colouring . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=[NH2+])C=C1</smiles> <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=[NH2+])C=C1</smiles> is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of Methyl violet 2B free base . It is also related to or classified as iminium ion .


The molecule <smiles>[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> <smiles>[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S(O)(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S(O)(=O)=O)/CC)/C=C1</smiles> <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S(O)(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S(O)(=O)=O)/CC)/C=C1</smiles> is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of Guinee green B(1-) . It is also related to or classified as iminium ion .


The molecule <smiles>CC1(CNC1)C2=CC=CC=C2</smiles> <smiles>CC1(CNC1)C2=CC=CC=C2</smiles> is 3-Methyl-3-phenylazetidine. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OS(C[C@H](C(=O)[H])O)(=O)=O</smiles> <smiles>OS(C[C@H](C(=O)[H])O)(=O)=O</smiles> is A 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of L-3-sulfolactaldehyde(1-) . It is also related to or classified as 3-sulfolactaldehyde  .


The molecule <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic cation .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. Its functional parent is tricosanoic acid . It is a conjugate acid of tricosanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1CO[C@@](C[C@H]1C)(C=C(C)C)[H]</smiles> <smiles>C1CO[C@@](C[C@H]1C)(C=C(C)C)[H]</smiles> is A rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is also related to or classified as rose oxide  .


The molecule <smiles>C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> <smiles>C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> is A member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. Its functional parent is fluorescein (lactone form) .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  . It is also related to or classified as acyclic carboxylic anhydride , xanthenes .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is a conjugate acid of (2E)-tricosenoyl-CoA(4-) .   It is also related to or classified as alk-2-enoyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , ultra-long-chain fatty acyl-CoA .


The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1</smiles> <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has the role of antineoplastic agent . It has the role of fluorochrome . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It has the role of histological dye . It is also related to or classified as imine  . It is also related to or classified as substituted aniline , tertiary amino compound .


The molecule <smiles>C=12C(=C(C(O)=CC1)O)OCC3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> <smiles>C=12C(=C(C(O)=CC1)O)OCC3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has the role of histological dye . It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as phenols  .  It is also related to or classified as quinomethanes  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\N2)=O)S(O)(=O)=O</smiles> <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\N2)=O)S(O)(=O)=O</smiles> is A member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has the role of histological dye . It has the role of food colouring . It is a conjugate acid of indigo carmine(2-) .    It is also related to or classified as enone  . It is also related to or classified as indolones , arenesulfonic acid , ring assembly , olefinic compound .


The molecule <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>[C@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> <smiles>[C@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 6-bromo-2-naphthol . It is also related to or classified as organobromine compound  . It is also related to or classified as alpha-D-galactoside  .


The molecule <smiles>C1(C2=C3C(=NC4=C3C=CC=C4)\C(\C2=O)=C/C5=CC=C(C=C5)O)=C6C(=NC7=C6C=CC=C7)\C(\C1=O)=C/C8=CC=C(C=C8)O</smiles> <smiles>C1(C2=C3C(=NC4=C3C=CC=C4)\C(\C2=O)=C/C5=CC=C(C=C5)O)=C6C(=NC7=C6C=CC=C7)\C(\C1=O)=C/C8=CC=C(C=C8)O</smiles> is A ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has the role of biological pigment . It has the role of ultraviolet filter . It has the role of bacterial metabolite .     It is also related to or classified as enone  . It is also related to or classified as polyphenol , organic heterotricyclic compound , ring assembly , organonitrogen heterocyclic compound .


The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(NCC(NCC(NCC(N1)=O)=O)=O)=O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CCCN(O)C(=O)C</smiles> <smiles>[C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(NCC(NCC(NCC(N1)=O)=O)=O)=O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CCCN(O)C(=O)C</smiles> is A homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has the role of siderophore .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=C3OC(=O)C=C(C3=CC2)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=C3OC(=O)C=C(C3=CC2)C</smiles> is an alpha-L-arabinopyranoside  having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-methylumbelliferone .  It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as coumarins , monosaccharide derivative .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 4-nitrophenol .  It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as C-nitro compound .


The molecule <smiles>NCCC(NC=1C=CC(=CC1)[N+]([O-])=O)=O</smiles> <smiles>NCCC(NC=1C=CC(=CC1)[N+]([O-])=O)=O</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 4-nitroaniline. Its functional parent is 4-nitroaniline .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as beta-alanine derivative , C-nitro compound .


The molecule <smiles>C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> <smiles>C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> is A member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. Its functional parent is fluorescein (lactone form) .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  . It is also related to or classified as acyclic carboxylic anhydride , xanthenes .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  .


The molecule <smiles>C(Br)(Br)C(=O)O</smiles> <smiles>C(Br)(Br)C(=O)O</smiles> is A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has the role of geroprotector . It has the role of apoptosis inducer . It has the role of marine metabolite . Its functional parent is acetic acid . It is also related to or classified as 2-bromocarboxylic acid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=CC2[N+]([O-])=O</smiles> <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=CC2[N+]([O-])=O</smiles> is A beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 2-nitrophenol . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as C-nitro compound .


The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> is A beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has the role of chromogenic compound . Its functional parent is 6-bromo-2-naphthol . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as organobromine compound  .


The molecule <smiles>OC(=O)c1ccccc1OC(=O)c1ccccc1O</smiles> <smiles>OC(=O)c1ccccc1OC(=O)c1ccccc1O</smiles> is A dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antirheumatic drug . It has the role of prodrug . Its functional parent is salicylic acid .   It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , salicylates , benzoate ester .


The molecule <smiles>C(CCCCCCCC=CCCCCCCCC)(NC(CO)C)=O</smiles> <smiles>C(CCCCCCCC=CCCCCCCCC)(NC(CO)C)=O</smiles> is A fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. Its functional parent is octadec-9-enoic acid . It is also related to or classified as fatty amide .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is A xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound . Its functional parent is 4-nitrophenol . It is also related to or classified as xyloside  . It is also related to or classified as C-nitro compound .


The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)COP(=O)(O)O)O)O)OC=2C=CC([N+]([O-])=O)=CC2</smiles> <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)COP(=O)(O)O)O)O)OC=2C=CC([N+]([O-])=O)=CC2</smiles> is A galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has the role of chromogenic compound . Its functional parent is 4-nitrophenol . Its functional parent is beta-D-galactose 6-phosphate .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as galactose phosphate , C-nitro compound .


The molecule <smiles>S(C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)C[C@H](N)C(=O)O</smiles> <smiles>S(C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)C[C@H](N)C(=O)O</smiles> is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as adenosines , L-cysteine derivative .