mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@H](OO)C(C)=C)C(=O)O2</smiles> is Meliasenin N. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 3. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>CC(=O)N1CCCCC1</smiles> is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine and a monocarboxylic acid amide.
The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(C\C=C\C(C)(C)OO)C(=O)O2</smiles> is Meliasenin M, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C([C@@H](C(=O)[O-])N)S</smiles> is the L-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a cysteinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteine and a L-cysteine zwitterion. It is a conjugate acid of a L-cysteinate(2-). It is an enantiomer of a D-cysteinate(1-).
The molecule <smiles>CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> is an organic cation that is 5-phenylphenazin-5-ium substituted by methyl groups at positions 2 and 8, and by amino groups at positions 3 and 7. The chloride salt is the histological dye 'safranin O'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of GMP. It has the role of flavouring agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>[Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> is an organic chloride salt having  3,7-diamino-2,8-dimethyl-5-phenylphenazin-5-ium as the counterion.  It is commonly used for staining Gram negative bacteria. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is Meliasenin L, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>Cc1cscn1</smiles> is A 1,3-thiazole substituted by a methyl group at position 4. It has the role of Maillard reaction product. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe]</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> is Meliasenin K. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>c1ccn2cccc2c1</smiles> is indolizine. It is also related to or classified as mancude organic heterobicyclic parent, indolizines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.
The molecule <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O</smiles> is major species at pH 7.3. It is also related to or classified as furans, dioxo monocarboxylic acid, cyclic dicarboxylic anhydride.
The molecule <smiles>CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is Meliasenin J, rel-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]/2OC=C3[C@H](\C2=C/C)CC(OCCC4=CC(OC5=CC=C(CCOC3=O)C=C5)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C4)=O)[C@@H]1O)CO)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is insularoside 3',6''-diglucoside is a natural product found in Fraxinus insularis and Fraxinus pennsylvanica. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/CO)C</smiles> is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid. It derives from a geranylhydroquinone.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> is Meliasenin I, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>COc1ccc2cc(CC(O)=O)ccc2c1</smiles> is A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of drug metabolite. It has the role of xenobiotic metabolite. Its functional parent is 2-naphthylacetic acid. It is also related to or classified as monocarboxylic acid, methoxynaphthalene.
The molecule <smiles>COc1cc2OC(C)(C)C=Cc2cc1OC</smiles> is precocene II. It has the role of precocenes. It is also related to or classified as chromenes.
The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl</smiles> is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C(C(\C2=C/C)CC(OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=O)C(OC)=O)CO</smiles> is natural product found in Fraxinus angustifolia, Syringa vulgaris, and other organisms. It is also related to or classified as saccharolipid.
The molecule <smiles>CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)OC5CCC(C(O5)C)N(C)C)O)(C)O)O)C)O</smiles> is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal.
The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O</smiles> is Scholaricine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>C1=C(C=CC(=C1)OC(=O)C[C@@H]\2C(=COC(/C2=C\C)OC3OC(C(C(C3O)O)O)CO)C(OC)=O)CCOC(CC4/C(/[C@@H](OC=C4C(=O)OC)OC5OC(CO)C(C(C5O)O)O)=C/C)=O</smiles> is dimeric secoiridoid glycoside present in species of the Fraxinus genus. It is also related to or classified as secoiridoid glycoside.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid.
The molecule <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC</smiles> is 20(S)-tubotaiwine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>COc1ccc(\C=C\C)cc1</smiles> is the trans-stereoisomer of anethole. It has the role of flavouring agent. It is also related to or classified as anethole .
The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O</smiles> is A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is an enantiomer of a (3S,4R)-BW 245C.
The molecule <smiles>[H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234</smiles> is leuconoxine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1</smiles> is 2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone. It has the role of fluorochrome. It is also related to or classified as aryl phosphate, quinazolines, monochlorobenzenes.
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=CC=CCC=CCC=CCC</smiles> is (3E,5Z,8Z,11Z)-tetradecatetraenoyl-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>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CO4)O</smiles> is an acyl-CoA having 2-furoyl as the S-acyl group. It derives from a coenzyme A and a 2-furoic acid. It is a conjugate acid of a 2-furoyl-CoA(4-).
The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O</smiles> is A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. It derives from a flavone.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\C1=C\C)[C@]2(CO)C(=O)OC</smiles> is N(4)-demethylechitamine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>[Na+].COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is also related to or classified as organic sodium salt, statin (synthetic).
The molecule <smiles>CCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the  conjugate base of alpha-aminobutyric acid. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N</smiles> is a dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-).
The molecule <smiles>COC(=O)C[C@H]1\C(=C/C)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC</smiles> is excelside A is a natural product found in Fraxinus excelsior. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5F</smiles> is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has a role as a drug metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 4-hydroxymidazolam.
The molecule <smiles>[H][C@]12CCN(C\C1=C\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC</smiles> is 19,20-E-vallesamine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. It derives from a L-serine and a L-threonine.
The molecule <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]</smiles> is the structure was first elucidated in DOI:10.1021/ja961000v. It is a conjugate acid of (-)-phomoidride B(1-). It is also related to or classified as furans, dioxo monocarboxylic acid, cyclic dicarboxylic anhydride.
The molecule <smiles>C1=C(N=C2C(=NC(=NC2=N1)N)N)C=O</smiles> is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde.
The molecule <smiles>COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12</smiles> is angustilobine B, (rac)-. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>OC(=O)Cc1ccc2ccccc2c1</smiles> is A naphthylacetic acid carrying a carboxy group at position 2. It is also related to or classified as naphthylacetic acid.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]</smiles> is a thiamine phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of a thiamine(1+) diphosphate.
The molecule <smiles>C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O</smiles> is 1-oleoyl-3-stearoyl-sn-glycerol. It is also related to or classified as 1-stearoyl-3-oleoylglycerol . It is also related to or classified as 1,3-diacyl-sn-glycerol .
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H](C(=O)C3(C)C)O)C</smiles> is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.
The molecule <smiles>COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C</smiles> is 15-hydroxyangustilobine A. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having alpha-configuration at the anomeric centre. It is also related to or classified as 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose .
The molecule <smiles>CC[C@@H](C(=O)O)O</smiles> is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a 2-hydroxybutyric acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxybutyrate. It is an enantiomer of a (R)-2-hydroxybutyric acid.
The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12</smiles> is vincane. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 2. It has the role of animal metabolite. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids.
The molecule <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC</smiles> is 20(R)-tubotaiwine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are both arachidonoyl. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
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=CCC=CCC=CCC=CCC</smiles> is (2E,5Z,8Z,11Z)-tetradecatetraenoyl-CoA(4-). It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C</smiles> is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is a dichlorobenzene, an oxazolidinone, a dicarboximide and an ethyl ester.
The molecule <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C(C(=O)OC)CO</smiles> is an indole alkaloid with formula C21H26N2O3. It is a natural product found in several plant species including Alstonia spatulata and Catharanthus roseus. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone.
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</smiles> is (2E,4E,8Z,11Z)-tetradecatetraenoyl-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>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O</smiles> is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. Its functional parent is methyl octanoate. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as ladderane.
The molecule <smiles>[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2</smiles> is 18-oxayohimban. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>CCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)OO)OO</smiles> is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-).
The molecule <smiles>[H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H]</smiles> is undulifoline. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2</smiles> is lycopodane. It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>C(CNC(=O)CCC)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of butyrylglycine, 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>CCCCC/C=C\\C[C@@H]([C@@H](/C=C/C(C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin A3.
The molecule <smiles>CCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 5. It has the role of algal metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.