mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)=C(O)C(OC)=C(OC)C2</smiles> is 5,3',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Cc1cc(O)c2c(c1)oc1CCC(=O)c1c2=O</smiles> is Coniochaeton A. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3</smiles> is 6-[4-methyl-6-(4-nitrophenyl)-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCC(O)CCC(O)=O</smiles> is A hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. Its functional parent is dodecanoic acid.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy fatty acid, 4-hydroxy monocarboxylic acid, straight-chain fatty acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a N,N-dihydroxy-alpha-amino acid and a L-isoleucine derivative. It is a conjugate acid of a N,N-dihydroxy-L-isoleucinate.
The molecule <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,4'-Trihydroxy-3,6,3',5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C=C2OC3=C([C@H](OC(C=C3Cl)=O)C(OC)=O)C(=O)C2=C1O)C</smiles> is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, epsilon-lactone.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCC=CCC</smiles> is (3E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>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(/C)\\C=C\\C(C(C)(C)OC)(O)O)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.
The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is Apuleitrin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Cc1cc(O)c2c(c1)oc(C)cc2=O</smiles> is Altechromone A. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N</smiles> is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A beta-D-Galp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-mannose. It is also related to or classified as beta-D-Galp-(1->6)-D-Manp .
The molecule <smiles>C1=CC(=CC=C1COP(=O)(CCCCCC(=O)O)O)[N+](=O)[O-]</smiles> is a C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound, a phosphonic ester and a carboxylic acid.
The molecule <smiles>OC(C(O)CCCCCCCC)CCCCCCCCCC(O)=O</smiles> is 11,12-dihydroxy arachidic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>OC1C=C(Cl)C(Cl)C=C1Cl</smiles> is 2,4,5-trichlorocyclohexa-2,5-dien-1-ol. It is also related to or classified as cyclohexadienol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(O)=C1/C(=O)NC(Cc2ccc(O)cc2)C1=O</smiles> is Torrubiellone D. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C(Cc1ccccc1)c1ccccc1</smiles> is A diphenylethane that is the 1,2-dihydro derivative of stilbene. It is also related to or classified as diphenylethane.
The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2CC[C@@H]([C@@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.
The molecule <smiles>O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2OC</smiles> is 3',4',5'-Trihydroxywogonin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is Torrubiellone C. It has the role of metabolite. It is also related to or classified as phenylpyridine.
The molecule <smiles>COC(=O)CCCC(=O)N1CCOCCN(CCOCC1)C(=O)CCCC(=O)OC</smiles> is 5-[10-(5-methoxy-1,5-dioxopentyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-5-oxopentanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1CSCCS1</smiles> is a dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2O)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is 5,7,8,3',4'-Pentahydroxy-6-methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(c[nH]c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is Torrubiellone B, (cis)-. It has the role of metabolite. It is also related to or classified as aromatic ketone.
The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is an enantiomer of a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.
The molecule <smiles>O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]</smiles> is 3beta,6alpha-dihydroxy-5alpha-androst-9(11)-en-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCOC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)C4=CC=CS4)C5=CC=CC=C5</smiles> is [3-(2-chloro-6-ethoxy-3-quinolinyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CCC(CO)\C=C\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is Torrubiellone A, (cis)-. It has the role of metabolite. It is also related to or classified as aromatic ketone.
The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN=CC=C2</smiles> is 1-[[oxo(3-pyridinyl)methyl]amino]-3-(4-propan-2-ylphenyl)thiourea. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24. It is also related to or classified as cholanic acids.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively.
The molecule <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CC=3N=CNC3)C(=O)[C@@H](N)CCCNC(=N)N</smiles> is A tripeptide composed of L-arginine, L-histidine and L-tryptophan joined in sequence by peptide linkages. It is also related to or classified as tripeptide .
The molecule <smiles>O[C@@H]1[C@@]2(C(C3C([C@@]4(C(CC3)=C(O)C(=O)CC4)C)CC2)CC1)C</smiles> is 7a-Hydroxytestosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)C(O)C=C(C)C2O</smiles> is Epoxypholamin E, (rel)-. It has the role of metabolite. It is also related to or classified as polyol.
The molecule <smiles>[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has the role of human metabolite. It is a conjugate acid of isoursodeoxycholate. It is also related to or classified as dihydroxy-5beta-cholanic acid.
The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)/C=C/C(=O)O</smiles> is a member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has a role as a plant metabolite. It is a conjugate base of a trans-sinapic acid.
The molecule <smiles>CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1</smiles> is A carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has the role of insecticide. It has the role of juvenile hormone mimic. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is 4-phenoxyphenol. It is also related to or classified as carbamate ester, aromatic ether.
The molecule <smiles>OC1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16-Dihydroxyandrostenone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])C(C)(C)CCC[C@]13C)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> is Epoxypholamin D, (rel)-. It has the role of metabolite. It is also related to or classified as cyclitol .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has the role of human metabolite.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate).
The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4OC</smiles> is 5,7-Dimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1cc(O)c(c(O)c1)C(=O)c1ccccc1</smiles> is A benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a conjugate acid of 2,4,6-trihydroxybenzophenone(1-). It is also related to or classified as benzenetriol, hydroxybenzophenone.
The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)[C@@H](O)[C@@H](O)C(=C)[C@H]2O</smiles> is Epoxypholamin C, (rel)-. It has the role of metabolite. It is also related to or classified as cyclitol .
The molecule <smiles>CO\C=C/[C@H](N)C(O)=O</smiles> is L-2-amino-4-methoxy-cis-but-3-enoic acid. Its functional parent is L-alpha-aminobutyric acid. It is also related to or classified as dehydroamino acid.
The molecule <smiles>C([C@@H](C(=O)NCC(=O)[O-])[NH3+])S</smiles> is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)C=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillin.
The molecule <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=CC=C4</smiles> is 3,5-Dimethoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(C)C2=O</smiles> is Epoxypholamin B. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(CCOC)CCOC</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of toluenes, a diether and a tertiary amino compound.
The molecule <smiles>O1C(C2=C(OC)C=3OCOC3C=C2)=CC(=O)C4=C1C=C(OC)C=C4</smiles> is Millettocalyxin A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(CO)C2=O</smiles> is Epoxypholamin A. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>CC(C)OC(=O)CSC1=NN=C2N1C(CC3=CC=CC=C32)(C)C</smiles> is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]acetic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as triazolopyridine.
The molecule <smiles>CC(=CCC(=O)O)C</smiles> is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid.
The molecule <smiles>COC1=C(OC)C=C2C(=O)C=C(OC2=C1)C1=CC2=C(OCO2)C=C1</smiles> is A member of the class of chromones that is chromone substituted by a 2H-1,3-benzodioxol-5-yl group at position 2 and methoxy groups at positions 6 and 7. It has the role of plant metabolite.    It is also related to or classified as benzodioxole . It is also related to or classified as chromones, dimethoxyflavone, aromatic ether.
The molecule <smiles>CSCC[C@@H]1C(=O)NC(=O)N1</smiles> is a D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a D-methionine. It is an enantiomer of a (S)-5-[2-(methylthio)ethyl]hydantoin.
The molecule <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin E. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C3(CCCC3)C(=O)NC4CCCCC4</smiles> is N'-[1-[(cyclohexylamino)-oxomethyl]cyclopentyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> is A cholanic acid having 5alpha-configuration. It is also related to or classified as cholanic acid . It is also related to or classified as 5alpha-cholanic acids.
The molecule <smiles>CC(C)C12CC1C(C)C(=O)C2</smiles> is A thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, thujane monoterpenoid.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=CC(=O)C4=C1C(OC)=C(OC)C=C4</smiles> is 7,8-Dimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCC\C(C)=C\C\C=C(/C)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin D. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1CCC(C(C1)O)C(C)C</smiles> is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCC=CCC=CCC=CCC</smiles> is (2E,4E,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as trans,trans-2,4-dienoyl-CoA(4-) .
The molecule <smiles>CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F</smiles> is a member of benzimidazoles, a member of pyridines and a sulfoxide. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(C(C)(C)C=C)=C(O)C(O)=C3OC</smiles> is alpha,alpha-dimethylallylcyclolobin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin C. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(O)C=C3</smiles> is 6-Methoxyeriodictyol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin B. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>OC[C@@H]1CC(=O)C(O)=CO1</smiles> is A 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a conjugate acid of ascopyrone P(1-). It is also related to or classified as anhydrohexose . It is also related to or classified as deoxyketohexose .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:1. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has the role of human metabolite. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid.
The molecule <smiles>Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has the role of explosive. Its functional parent is 1,3,5-trinitrobenzene. It is also related to or classified as trinitrotoluene.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is also related to or classified as organophosphate oxoanion, organophosphonate oxoanion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O</smiles> is Nitropyrrolin A. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.