mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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 A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke.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> 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> is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide.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> 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> 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> 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> is Rufloxacin. It is also related to or classified as quinolines, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> is Rutacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.