mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.