mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3). It is a beta-D-glucoside and a trisaccharide derivative.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C(=CCCC)CC</smiles> is 2-Ethylhexenoic acid Coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)O</smiles> is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.
The molecule <smiles>S(OC1C(O)C(O)C(OC1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> is 4'-Methylisoscutellarein 8-(2''-sulfoglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@]3([H])C(C[C@]4(O)C=C[C@H](NC(=O)c5ccccc5)[C@@](C)(CO1)[C@]24[H])=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]31C)OC(C)=O</smiles> is (+)-buxafuranamide. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of ditrans,polycis-undecaprenyl phosphate(2-). It is also related to or classified as undecaprenyl phosphate.
The molecule <smiles>CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has a role as a cytokinin.
The molecule <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC([O-])=O</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of secoxyloganin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](N(C)C)C2(C)C</smiles> is buxaminol A. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>C[C@@H](N)C(=O)N[C@H](CO)C(O)=O</smiles> is A dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is also related to or classified as dipeptide .
The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C/C=C/C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]</smiles> is a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a Cy5 dye. It contains a C5-indocyanine cation.
The molecule <smiles>CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group. It is also related to or classified as morpholines.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)C5O)C</smiles> is Isorhamnetin 3-(4'''-p-coumarylrobinobioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C(=O)C)C(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid.
The molecule <smiles>CC(O)CC(=O)C(O)=O</smiles> is 4-hydroxy-2-oxopentanoic acid. It has the role of Escherichia coli metabolite. Its functional parent is valeric acid. It is a conjugate acid of 4-hydroxy-2-oxopentanoate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 4-hydroxy monocarboxylic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/CO</smiles> is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups while that at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a catechol, a phenylpropanoid and a member of guaiacols. It derives from a cinnamyl alcohol.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CC(=O)CCCCCCCCCCCCCCCC(OC(=O)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]2OC([C@@H](O)C(C2OC(=O)C)O)CO)COC(=O)CC(=O)O)C</smiles> is F-16438 F. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol.
The molecule <smiles>C(=C/C(=O)O)\\C(=O)O</smiles> is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator and a fundamental metabolite. It is a conjugate acid of a fumarate(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. It derives from a cellobiose. It is a conjugate acid of a 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-).
The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@@H]([C@@H]2C)N(C)C</smiles> is 31-demethylbuxaminol. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>O1C(C2=CC=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7-Dihydroxy-3-methoxy-4'-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[Al+3]</smiles> is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium.
The molecule <smiles>OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. Its functional parent is beta-L-galactose. It is a conjugate acid of alpha-L-galactose 1-phosphate(2-). It is also related to or classified as L-galactose 1-phosphate .
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C</smiles> is a tripeptide consisting of Gln-Ala-Arg carrying a Boc group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a tripeptide, a member of coumarins and a carbamate ester.
The molecule <smiles>Cc1cccc(C)c1NC(=O)CN</smiles> is A amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has the role of drug metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.
The molecule <smiles>Cc1cccc2c1ccc1ccccc21</smiles> is A member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has the role of mutagen. It is also related to or classified as phenanthrenes.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of tri-trans,poly-cis-undecaprenyl diphosphate(3-). It is also related to or classified as undecaprenyl diphosphate .
The molecule <smiles>[H]C(=O)C(=O)COP([O-])([O-])=O</smiles> is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC</smiles> is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is an acetate ester and a dimethoxybenzene.
The molecule <smiles>CC(C(=O)[O-])[NH2+]C(C)C(=O)[O-]</smiles> is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Ikarisoside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](OC(CC)=O)C([C@H](CC)C)=O</smiles> is xenocyloin E. It is also related to or classified as xenocyloin . It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)(C)NC(=S)NNC(=O)C1=CC=CC=C1Cl</smiles> is 1-tert-butyl-3-[[(2-chlorophenyl)-oxomethyl]amino]thiourea. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N</smiles> is a member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has a role as an adenosine A2B receptor agonist, a cardioprotective agent and an anti-inflammatory agent. It is an aminopyridine, a cyanopyridine, an aryl sulfide, a monocarboxylic acid amide, an aromatic ether and a member of cyclopropanes.
The molecule <smiles>O=C(NCCSC(=O)C(C(=O)CCC)CC)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-]</smiles> is 3-Oxo-2-Ethylhexanoic acid Coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])C=C[C@@]4([H])C(C)(C)[C@H]([C@H](O)C[C@@]44C[C@@]34CC[C@]12C)N(C)C)[C@H](C)N(C)C</smiles> is cyclonataminol. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>O=C(N(C1=CC=C(OC)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monomethoxybenzene, piperidines, tertiary amino compound.
The molecule <smiles>O=C(NCCSC(=O)C(CC)CCCC)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-]</smiles> is 2-ethylhexanoic acid coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(C)CO[C@@]3(CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C)C=C[C@@H]4NC(=O)c1ccccc1</smiles> is O10-natafuranamine. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCC(=O)N1CC(CC1C(=O)O)O</smiles> is a 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O</smiles> is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C[NH3+]</smiles> is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine.
The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(O)C=C3</smiles> is 3',4'-Dihydroxy-5,7-dimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)[O-])O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a gossypetin.
The molecule <smiles>OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is pentetate(3-). It is a conjugate acid of pentetate(4-). It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12</smiles> is anthracene-9,10-dialdehyde.  It is also related to or classified as anthracenedialdehyde . It is also related to or classified as acene-9,10-dialdehyde.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate.
The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CO[C@@H]([C@@H]4NC(=O)c4ccccc4)[C@@]4([H])O[C@@]34CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C</smiles> is O2-natafuranamine. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 3-hydroxynaphthalene-2,7-disulfonic acid carrying a {2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl group at position 4. The tetrasodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound and a member of naphthols. It is a conjugate acid of a Ponceau S(4-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>CC(=O)N1C=C(C2=CC=CC=C21)C=O</smiles> is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Hispidulin 7-(6''-E-p-Coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of ditrans,polycis-tetradecaprenyl diphosphate(3-). It is also related to or classified as tetradecaprenyl diphosphate .
The molecule <smiles>[O-]C(=O)C1CSCC[NH2+]1</smiles> is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of thiomorpholine-3-carboxylate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is a conjugate base of an aldehydo-D-glucose 6-phosphate.
The molecule <smiles>C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. Its functional parent is trans-caffeic acid. It is also related to or classified as ethyl ester . It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC(C(=O)O)O</smiles> is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate.
The molecule <smiles>C[C@@H](CCCC(C)CCCC(C)CCCC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA.