mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO</smiles> 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 <smiles>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</smiles> 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 <smiles>CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CC=C4)C(F)(F)F</smiles> 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 <smiles>[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> is the disodium salt of L-tyrosine. It is also related to or classified as organic sodium salt.
The molecule <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>[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-]</smiles> 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 <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2</smiles> 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 <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> 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 <smiles>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</smiles> 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 <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> 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 <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> 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 <smiles>[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</smiles> 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 <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N</smiles> 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 <smiles>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</smiles> 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 <smiles>O=c1cn[nH]c(=O)[nH]1</smiles> 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 <smiles>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</smiles> is Brassicoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> 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 <smiles>[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</smiles> 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 <smiles>CC(CBr)O</smiles> 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 <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1</smiles> 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 <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O</smiles> 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 <smiles>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</smiles> 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 <smiles>[NH4+].[NH4+].O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2]</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> is Glaucolide A. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O</smiles> 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 <smiles>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 6-Demethoxytangeretin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>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</smiles> 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 <smiles>CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> 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 <smiles>OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> 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 <smiles>O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC</smiles> 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 <smiles>[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</smiles> 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 <smiles>[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</smiles> 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 <smiles>NCC(=O)COP(O)(O)=O</smiles> 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 <smiles>CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC</smiles> 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 <smiles>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</smiles> 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 <smiles>O(C1=CC(O)=C(C)C(=C1)C[C@@H](O)C)C</smiles> is Deoxyanserinone B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O</smiles> 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 <smiles>CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> 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 <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> 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 <smiles>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</smiles> is Ajugol. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> 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 <smiles>Cc1ccc(cc1)N=C=O</smiles> 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 <smiles>[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</smiles> 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 <smiles>OC(=O)CCCCCCCCCCC(O)=O</smiles> 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 <smiles>OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> 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 <smiles>C1CC=[NH+]CC1</smiles> 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 <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> 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 <smiles>CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>O=C(CCCC[NH3+])[H]</smiles> 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 <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> 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 <smiles>CC1=COC=C1</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O</smiles> is 3-dehydrolevoglucosan. Its functional parent is levoglucosan. It is also related to or classified as anhydrohexose .
The molecule <smiles>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</smiles> 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.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(C(O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Stremycin B.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>O=C(O)C1(O)C2(OC(CC/C=C/C(CCCC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> is Zaragozic acid E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GDP(3-). It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is Melittoside. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12S-HHTrE.
The molecule <smiles>[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has the role of dye. It is also related to or classified as sulfone . It is also related to or classified as organic sodium salt, monoazo compound.
The molecule <smiles>CC(=O)CCC[N+](C)(C)C</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl. It is also related to or classified as quaternary ammonium ion .