anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [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 [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 is Meliasenin M, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C([C@@H](C(=O)[O-])N)S 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 CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N 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 C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+] C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+] 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 [Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N [Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N 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 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 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 [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 [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 is Meliasenin L, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule Cc1cscn1 Cc1cscn1 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 O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe] is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene.
The molecule [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 [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 is Meliasenin K. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule c1ccn2cccc2c1 c1ccn2cccc2c1 is indolizine. It is also related to or classified as mancude organic heterobicyclic parent , indolizines .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 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 O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O is major species at pH 7.3. It is also related to or classified as furans , dioxo monocarboxylic acid , cyclic dicarboxylic anhydride .
The molecule CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O 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 [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 [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 is Meliasenin J, rel-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O 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 CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC 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 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 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 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 CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/CO)C 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 [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 [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 is Meliasenin I, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule COc1ccc2cc(CC(O)=O)ccc2c1 COc1ccc2cc(CC(O)=O)ccc2c1 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 COc1cc2OC(C)(C)C=Cc2cc1OC COc1cc2OC(C)(C)C=Cc2cc1OC is precocene II. It has the role of precocenes . It is also related to or classified as chromenes .
The molecule 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 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 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 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 is natural product found in Fraxinus angustifolia, Syringa vulgaris, and other organisms. It is also related to or classified as saccharolipid .
The molecule 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 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 [H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O [H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O is Scholaricine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule 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 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 is dimeric secoiridoid glycoside present in species of the Fraxinus genus. It is also related to or classified as secoiridoid glycoside .
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO 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 [H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC [H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC is 20(S)-tubotaiwine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule COc1ccc(\C=C\C)cc1 COc1ccc(\C=C\C)cc1 is the trans-stereoisomer of anethole. It has the role of flavouring agent . It is also related to or classified as anethole  .
The molecule O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O 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 C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O 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 [H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234 [H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234 is leuconoxine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1 OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1 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 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 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 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 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 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 O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O 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 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC 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 [H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\C1=C\C)[C@]2(CO)C(=O)OC [H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\C1=C\C)[C@]2(CO)C(=O)OC is N(4)-demethylechitamine. It has the role of metabolite . It is also related to or classified as carbazoles .
The molecule [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 [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 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 CCC(N)C([O-])=O CCC(N)C([O-])=O 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 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 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 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 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 is excelside A is a natural product found in Fraxinus excelsior. It is also related to or classified as terpene glycoside .
The molecule 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 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 [H][C@]12CCN(C\C1=C\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC [H][C@]12CCN(C\C1=C\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC is 19,20-E-vallesamine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)N)O 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 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] 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] 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 C1=C(N=C2C(=NC(=NC2=N1)N)N)C=O 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 COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12 COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12 is angustilobine B, (rac)-. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule OC(=O)Cc1ccc2ccccc2c1 OC(=O)Cc1ccc2ccccc2c1 is A naphthylacetic acid carrying a carboxy group at position 2. It is also related to or classified as naphthylacetic acid .
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-] 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 C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O 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 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 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 COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C is 15-hydroxyangustilobine A. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O 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 CC[C@@H](C(=O)O)O 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 [H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12 [H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12 is vincane. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
The molecule CCCCCCCCCCCCCCCC(C)O CCCCCCCCCCCCCCCC(C)O 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 C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O 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 [H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC [H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC is 20(R)-tubotaiwine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule 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 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 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 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 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 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 CCCCCCCCCC(O)CCCCCC CCCCCCCCCC(O)CCCCCC 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 CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C 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 [H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C(C(=O)OC)CO [H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C(C(=O)OC)CO 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 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 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 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 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 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 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 C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O 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 [H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2 [H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2 is 18-oxayohimban. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
The molecule CCCCCCCCCCC(O)CCCCC CCCCCCCCCCC(O)CCCCC 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 CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)OO)OO 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 [H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H] [H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H] is undulifoline. It has the role of metabolite . It is also related to or classified as carbazoles .