anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is also related to or classified as acetamides , amino tetrasaccharide .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. Its functional parent is oscr#19 . It is a conjugate acid of oscr#19-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule CC(=CCC1=C(C=C2C(=C1OC)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC)C is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
The molecule CC(C)(O)[C@@H](O)C(O)=O CC(C)(O)[C@@H](O)C(O)=O is (R)-2,3-dihydroxy-3-methylbutanoic acid. It is a conjugate acid of (R)-2,3-dihydroxy-3-methylbutanoate . It is also related to or classified as 2,3-dihydroxy-3-methylbutanoic acid  .
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO is A mannotetrose consisting of four alpha-D-mannopyranose residues linked by three (1->6) glycosidic bonds. It is also related to or classified as mannotetraose .
The molecule CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-] is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines.
The molecule O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](OC(=O)C)C=C26)(C(O)(C)C)[H])[H])C O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](OC(=O)C)C=C26)(C(O)(C)C)[H])[H])C is PC-M5'. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as hydroxylamines , azetidines .
The molecule C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It is a conjugate acid of 18(R)-HEPE(1-) . It is also related to or classified as 18-HEPE  .
The molecule CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O is a tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has a role as an animal metabolite and a histological dye. It is a tetrahydroxyanthraquinone, a monocarboxylic acid and a C-glycosyl compound. It is a conjugate acid of a carminate(2-).
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-] is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule CCCCCCCCCCCCCCC=O is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.
The molecule CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. It is a L-arginine ester, a sulfonamide, a methyl ester and a member of guanidines.
The molecule C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5 C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5 is (6S,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O [O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O is L-2-succinylamino-6-oxoheptanedioate(3-). Its functional parent is pimelate(2-) . It is also related to or classified as tricarboxylic acid trianion .
The molecule CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthohumol.
The molecule CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl is A tetrapeptide composed of L-tyrosine, L-valine, L-alanine, and L-aspartic acid joined in sequence by peptide linkages and in which the amino terminus in substituted by an acetyl group and the carboxy terminus is substituted by a chloromethyl group. It has the role of neuroprotective agent . It has the role of nephroprotective agent . It has the role of EC 3.4.22.36 (caspase-1) inhibitor . Its functional parent is L-valine . Its functional parent is L-alanine . Its functional parent is L-aspartic acid . Its functional parent is N-acetyl-L-tyrosine . It is also related to or classified as organochlorine compound  . It is also related to or classified as tetrapeptide  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. Its functional parent is 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid . It is a conjugate acid of 3-oxodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H] O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H] is (2R,3S,4R,5S)-2-[[(1S,3S,9S,12R,14S,17R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C)C is a meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite and a protein kinase inhibitor. It is a meroterpenoid, a carbotricyclic compound and a monohydroxybenzoic acid.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.
The molecule CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
The molecule O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. Its functional parent is alpha-D-galactose . Its functional parent is N-acetyl-alpha-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , galactosamine oligosaccharide .
The molecule C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)[O-] is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.
The molecule C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-] is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It contains a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole nitrate.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule C12=C(N=CC=N1)C=CC=C2C C12=C(N=CC=N1)C=CC=C2C is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group. It is also related to or classified as quinoxaline derivative .
The molecule Cl[C@@H]1[C@]2([C@@](C(OC3=C2C(=O)NC=4C3=CC=CC4)(C)C)(CC[C@]1(O)C)[H])[H] Cl[C@@H]1[C@]2([C@@](C(OC3=C2C(=O)NC=4C3=CC=CC4)(C)C)(CC[C@]1(O)C)[H])[H] is Chloroaustralasine B. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule C(COCCOCCOCCOCCOCCOCC=O)O is a hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. It derives from a hexaethylene glycol.
The molecule CC(=O)N(C)C is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. Its functional parent is oscr#18 . It is a conjugate acid of oscr#18-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C[C@@H](O)C(C)=O C[C@@H](O)C(C)=O is (R)-acetoin. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as acetoin  .
The molecule C1CC1C2=CC=C(C=C2)Br is a member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of cyclopropanes.
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC is A fatty acid-taurine conjugate derived from nervonic acid. Its functional parent is (15Z)-tetracosenoic acid . It is a conjugate acid of N-nervonoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is a conjugate base of a XTP(3-).
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. Its functional parent is 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid . It is a conjugate acid of 3-oxocholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)[O-])NC(=O)C is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.
The molecule CC1([C@H](C(=O)C2=C1NC3=C2C=CC(=C3)O)O)C is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by hydroxy groups at positions 2 and 6, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a cyclic ketone and a secondary alpha-hydroxy ketone.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule CC(=O)NCCCC[NH3+] is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine.
The molecule C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .
The molecule CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-] is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pyridoxal 5'-phosphate.
The molecule O=C1N(C(CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C O=C1N(C(CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C is Enduracyclinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O is A kaempferol O-glucoside that is  kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of kaempferol 7-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative , kaempferol O-glucoside .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule [H][C@@]1([C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]31C)C(=O)OC [H][C@@]1([C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]31C)C(=O)OC is A meroterpenoid with formula C26H38O5 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , meroterpenoid .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC(CCCCCCCCCCCCCCCCCCC(=O)[O-])O is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It derives from a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccccc1 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC(O)=O)=C\c1ccccc1 is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of (E)-2-benzylidenesuccinyl-CoA(5-) . It is also related to or classified as acyl-CoA  .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)NCCO)O)O is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.