mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=CC=CC=C32</smiles> is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes.
The molecule <smiles>C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]</smiles> is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.
The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C</smiles> is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.
The molecule <smiles>O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is A hydroperoxyicosapentaenoate that is the conjugate base of (5S)-HpEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroperoxyicosapentaenoate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O</smiles> is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C1=COC(=C1)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/C(=O)N</smiles> is a member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is a nitrofuran antibiotic, a C-nitro compound, a primary carboxamide and a member of acrylamides.
The molecule <smiles>P(O)([O-])(=O)CC(C[NH3+])C1=CC=C(C=C1)Cl</smiles> is phaclofen zwitterion. It is also related to or classified as zwitterion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=1(C=C(C=C(C1)Cl)C(=O)NC(C(C)=O)(C)C)Cl</smiles> is A methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has the role of xenobiotic metabolite. Its functional parent is propyzamide.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzamides, methyl ketone.
The molecule <smiles>CNCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.
The molecule <smiles>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> is the (4R,5S)-isomer of dethiobiotin. It is a conjugate acid of (4R,5S)-dethiobiotin(1-). It is also related to or classified as dethiobiotin .
The molecule <smiles>OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F</smiles> is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. Its functional parent is salicylic acid. Its functional parent is 1,3-difluorobenzene.  It is also related to or classified as organofluorine compound . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-hexadecadienoyl-CoA.
The molecule <smiles>[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(OC)=O)[H])[H])[H])[H])[H]</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. Its functional parent is (+)-pentacycloanammoxic acid. Its functional parent is octanoic acid.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as carbocyclic fatty acid, ladderane.
The molecule <smiles>COC1=CC=CC=C1N</smiles> is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound.
The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has the role of plant hormone. It is also related to or classified as 2-cis-abscisic acid .
The molecule <smiles>CNC(=O)N</smiles> is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.
The molecule <smiles>C#CCO</smiles> is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol.
The molecule <smiles>C1=C(NC=N1)CCN.OP(=O)(O)O.OP(=O)(O)O</smiles> is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine.
The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>CCC(CC(=O)C(=O)O)O</smiles> is a hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 4-hydroxy-2-oxohexanoate.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D3(1-).
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid.
The molecule <smiles>CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C</smiles> is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound.
The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4C[C@H]5[C@H](C4)OCCN5)F)C(=O)O</smiles> is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent and an antibacterial drug. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a nitrile and a member of cyclopropanes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is flumethasone pivalate. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. Its functional parent is flumethasone. 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 pivalate ester .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](COC(=O)/C=C/C=C\\CCC(CC)O)O)O)O)CO)OC3=C(C=C(C=C3O)O)CO)O)O</smiles> is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.
The molecule <smiles>CCC(C)C1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)([O-])O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine.
The molecule <smiles>CC1=NC(=CC=C1)/C=C(/C2=CC=C(C=C2)OC)\\C(=O)O</smiles> is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It derives from an acrylic acid.
The molecule <smiles>CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O</smiles> is EVOblue-30 dye. It has the role of fluorochrome. It is also related to or classified as iminium betaine.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL.
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid.
The molecule <smiles>CC[C@H](C)C(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]([C@@H](O[C@@H]5OC4=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an aflatoxin, a glutathione conjugate, an aromatic ether and an organic sulfide.
The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C</smiles> is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.
The molecule <smiles>CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1</smiles> is prostaglandin B2. It has the role of human metabolite. It is a conjugate acid of prostaglandin B2(1-). It is also related to or classified as prostaglandins B .
The molecule <smiles>CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21</smiles> is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne and an allylamine antifungal drug. It is a conjugate base of a terbinafine(1+).
The molecule <smiles>CCN(CC)CCO</smiles> is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenol that is beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3R,3'S-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids. It has a role as an antioxidant, a marine metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It derives from a hydride of a beta-carotene.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)NC(CCP(=O)(C)[O-])C(=O)[O-]</smiles> is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.
The molecule <smiles>CN=C(N)N</smiles> is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)N)O)O)O</smiles> is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine.
The molecule <smiles>C=1(C=CC=CC1C(NCC(=O)[O-])=O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-).
The molecule <smiles>CC(=C)C1CCC(CC1)(C)O</smiles> is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol.
The molecule <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is a conjugate acid of (S,R,R,R)-nebivolol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C</smiles> is a member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O' It has a role as a fluorochrome and a histological dye. It is an imine, a tertiary amino compound and a substituted aniline. It is a conjugate base of an auramine O(1+).
The molecule <smiles>C1[C@H]([C@@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer). It is a diol and a butan-4-olide. It is an enantiomer of a L-threonolactone.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@H](N)CCCN</smiles> is arginine ornithine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)O)C</smiles> is a withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 20-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has a role as a human xenobiotic metabolite. It is a glutathione conjugate and a fatty acid derivative. It is a conjugate acid of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-).
The molecule <smiles>CCCC(C(=O)O)N</smiles> is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid.
The molecule <smiles>C(C(=O)S)N</smiles> is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid.
The molecule <smiles>SC[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> is A member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has the role of Escherichia coli metabolite. Its functional parent is (4R,5S)-dethiobiotin.  It is also related to or classified as thiol . It is also related to or classified as monocarboxylic acid, ureas, imidazolidinone.