anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO [C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO is 2-(beta-D-mannosyl)-D-glyceric acid. Its functional parent is beta-D-mannose . It is also related to or classified as D-mannosyl-D-glyceric acid .
The molecule C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C is A tripeptide composed of three L-threonine units joined by peptide linkages. Its functional parent is L-threonine . It is also related to or classified as tripeptide  .
The molecule CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CC=C4)C(F)(F)F is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol. It is an organofluorine compound, an aromatic amide, a tertiary alcohol, a pyrazolopyrimidine and a member of pyrazoles.
The molecule [Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O [Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O is the disodium salt of L-tyrosine. It is also related to or classified as organic sodium salt .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O is an amino tetrasaccharide comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino tetrasaccharide .
The molecule [H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F [H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F is an organic anion that is the conjugate base of bictegravir, obtained by deptotonation of the 8-hydroxy group. It is also related to or classified as organic anion .
The molecule [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-] [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-] is major microspecies at pH 7.3. Its functional parent is CDP(3-) . Its functional parent is organophosphate oxoanion . It is also related to or classified as organic phosphoramidate anion .
The molecule C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2 C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2 is A tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. Its functional parent is L-tryptophan . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .
The molecule C(CC(=O)N)[C@@H](C(=O)[O-])NC(=O)C[NH3+] is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is a tautomer of a Gly-Gln.
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OCC(O)C(O)C5O O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OCC(O)C(O)C5O is Quercetin-3-o-vicianoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It derives from a hexadecanoic acid.
The molecule [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)[O-])(=O)[O-])[C@H]1O [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)[O-])(=O)[O-])[C@H]1O is major microspecies at pH 7.3. Its functional parent is CDP(3-) . Its functional parent is L-glutamine zwitterion . It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion , organic phosphoramidate anion .
The molecule C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N is A tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. Its functional parent is L-arginine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .
The molecule CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C is a cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M21.
The molecule O=c1cn[nH]c(=O)[nH]1 O=c1cn[nH]c(=O)[nH]1 is A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has the role of antimetabolite . It is also related to or classified as 1,2,4-triazines , nucleobase analogue .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO is Brassicoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O is 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1O [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1O is major microspecies at pH 7.3. Its functional parent is CDP(3-) . It is also related to or classified as organophosphate oxoanion , organic phosphoramidate anion .
The molecule CC(CBr)O is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol.
The molecule CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1 CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1 is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl groups, respectively. It is a polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones , olefinic compound .
The molecule [H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O [H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O is A 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has the role of hapten . It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO is (2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [NH4+].[NH4+].O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2] is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous).
The molecule [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2 [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2 is an organic anion that is the conjugate base of cabotegravir, obtained by deptotonation of the 6-hydroxy group. It is also related to or classified as organic anion .
The molecule CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O is Glaucolide A. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .
The molecule CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O is A tripeptide composed of L-lysine, L-leucine and L-serine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .
The molecule O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3 O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3 is 6-Demethoxytangeretin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,7-di-O-beta-D-glucoside.
The molecule CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has the role of dye . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as sulfone  . It is also related to or classified as monoazo compound .
The molecule OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is A C-nitro compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6. Its functional parent is 6-aminohexanoic acid . It is also related to or classified as C-nitro compound .
The molecule O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC is 5-Ethoxy-10-Gingerol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule [H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2 [H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2 is A pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L. Its functional parent is monacolin L . It is also related to or classified as octahydronaphthalenes , 2-pyranones .
The molecule [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2 [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2 is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is a conjugate acid of cabotegravir(1-) . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as difluorobenzene  . It is also related to or classified as organic heterotricyclic compound .
The molecule NCC(=O)COP(O)(O)=O NCC(=O)COP(O)(O)=O is A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of 3-ammonio-2-oxopropyl phosphate(1-) . It is also related to or classified as oxoalkyl phosphate .
The molecule CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has a role as a histamine agonist, a calcium channel blocker and a vasodilator agent. It is a conjugate acid of a diltiazem. It is an enantiomer of an ent-diltiazem(1+).
The molecule C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A retinoid that is 9-cis-retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl group. It is a major metabolite of 9-cis-retinoic acid. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is 9-cis-retinoic acid . It is also related to or classified as retinoid  .  It is also related to or classified as enone  . It is also related to or classified as glucuronic acids .
The molecule O(C1=CC(O)=C(C)C(=C1)C[C@@H](O)C)C O(C1=CC(O)=C(C)C(=C1)C[C@@H](O)C)C is Deoxyanserinone B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a member of phenols and a nitrile.
The molecule CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3 CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3 is N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 is 1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O([C@@H]1OC=C[C@@]2([C@]1([C@@](O)(C[C@H]2O)C)[H])[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1OC=C[C@@]2([C@]1([C@@](O)(C[C@H]2O)C)[H])[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is Ajugol. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester.
The molecule Cc1ccc(cc1)N=C=O Cc1ccc(cc1)N=C=O is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has the role of allergen . It has the role of hapten . It is also related to or classified as toluenes , isocyanates .
The molecule [Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2 [Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2 is an organic sodium salt that is the monosodium salt of cabotegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .
The molecule OC(=O)CCCCCCCCCCC(O)=O OC(=O)CCCCCCCCCCC(O)=O is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has the role of EC 1.1.1.1 (alcohol dehydrogenase) inhibitor . It has the role of human metabolite . It is a conjugate acid of dodecanedioate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .
The molecule OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O is A mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a (1R,18Z,33Z)-1-hydroxytetrapentaconta-18,33-dien-1-yl group. (The term C80 refers to the average tail length of a reported naturally occurring range of 72-86 carbon atoms.). It is also related to or classified as mycolic acid .
The molecule C1CC=[NH+]CC1 C1CC=[NH+]CC1 is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of 1-piperideine . It is also related to or classified as iminium ion .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6 O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6 is Malvidin 3-(6-coumaroylglucoside) 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O is A tripeptide composed of two L-glutamic acid residues and an L-leucine residue joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-glutamic acid . It is also related to or classified as tripeptide  .
The molecule CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.
The molecule C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O is major microspecies at pH 7.3. Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .
The molecule [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1 [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1 is antiogenin. It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid , 5beta-hydroxy steroid .
The molecule O=C(CCCC[NH3+])[H] O=C(CCCC[NH3+])[H] is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of 5-aminopentanal . It is also related to or classified as omega-ammonioaldehyde , organic cation , ammonium ion derivative .
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCC is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 32:2. It derives from a palmitoleic acid.
The molecule CC1=COC=C1 CC1=COC=C1 is A member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It has the role of environmental contaminant . It is also related to or classified as volatile organic compound , furans .
The molecule O1[C@H]([C@]2([C@]([C@@H](OC2)C3=CC(OC)=C(O)C(OC)=C3)(C1)[H])[H])C4=CC(OC)=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@](O)([C@H]6O)CO)CO)C(OC)=C4 O1[C@H]([C@]2([C@]([C@@H](OC2)C3=CC(OC)=C(O)C(OC)=C3)(C1)[H])[H])C4=CC(OC)=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@](O)([C@H]6O)CO)CO)C(OC)=C4 is (-)-Syringaresnol-4-O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O is major microspecies at pH 7.3. Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .
The molecule O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O is 3-dehydrolevoglucosan. Its functional parent is levoglucosan . It is also related to or classified as anhydrohexose  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.