mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6C[C@@H](O)CCC6=C(C5[C@H]2O)C)C</smiles> is Asperfloketal B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])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]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C.[Na+]</smiles> is A neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide sulfate, neoglycolipid.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.
The molecule <smiles>CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl</smiles> is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O)C=5C(=CC(=CC5)/C=C/C(CC(/C=C/C=6C=C(C(O)=CC6)OC)=O)=O)OC</smiles> is A glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has the role of plant metabolite. Its functional parent is curcumin. It is also related to or classified as glycoside . It is also related to or classified as enol . It is also related to or classified as enone . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O</smiles> is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.
The molecule <smiles>OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. Its functional parent is lactate. It is also related to or classified as organoiodine compound .
The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1</smiles> is A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has the role of geroprotector. It has the role of metabolite. It has the role of biological pigment. It has the role of antineoplastic agent. It has the role of flavouring agent. It has the role of antifungal agent. It has the role of lipoxygenase inhibitor. It has the role of dye. It has the role of iron chelator. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of radical scavenger. It has the role of contraceptive drug. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It has the role of nutraceutical. It has the role of immunomodulator. It has the role of ligand. It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor. It has the role of anti-inflammatory agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of food colouring. It has the role of EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. Its functional parent is trans-ferulic acid.   It is also related to or classified as enone . It is also related to or classified as polyphenol, aromatic ether, beta-diketone, diarylheptanoid.
The molecule <smiles>CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C</smiles> is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.
The molecule <smiles>O(C=1C(=CC(\C=C\C(CC(\C=C\C=2C=C(C(=CC2)O)OC)=O)=O)=CC1)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O</smiles> is A glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has the role of plant metabolite. Its functional parent is curcumin. It is also related to or classified as glycoside . It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as aromatic ether, trisaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is 5alpha-ergostane. It is also related to or classified as Delta(5),Delta(7)-sterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is tetracosanoic acid. It is a conjugate acid of tetracosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])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]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O.[Na+]</smiles> is A neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide sulfate, neoglycolipid.
The molecule <smiles>C[C@]12CC[C@H]\\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\\C=C(\\C(=O)O)/[O-]</smiles> is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid.
The molecule <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> is U-77,802. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)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]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O</smiles> is A sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is also related to or classified as sialotetraosylceramide, oligosaccharide sulfate.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.
The molecule <smiles>O=C1O[C@@H]2[C@]3([C@@]4(O[C@H]([C@H]([C@H]3C1)C)[C@@H]([C@@H](C(C)C)C)O4)C=5C=C6CC[C@@H](CC6=C(C5[C@H]2O)C)O)C</smiles> is Asperfloketal A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCC(C)CC(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-).
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose having alpha-D-glucopyranose as the sugar moiety. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of ADP alpha-D-glucoside(2-). It is also related to or classified as ADP-aldose . It is also related to or classified as alpha-D-glucoside .
The molecule <smiles>C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC</smiles> is A member of the class of  acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has the role of geroprotector. It has the role of hormone. It has the role of central nervous system depressant. It has the role of anticonvulsant. It has the role of radical scavenger. It has the role of immunological adjuvant. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is tryptamine. It is also related to or classified as acetamides, tryptamines.
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
The molecule <smiles>C(CCCCCC)CCC(=O)O</smiles> is A C10, straight-chain saturated fatty acid. It has the role of volatile oil component. It has the role of antibacterial agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of decanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has the role of antibacterial agent. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of octanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C(C[C@@H](C(O)=O)N)ON</smiles> is A non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has the role of phytogenic insecticide. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is L-homoserine. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CC1=C(C=CC(=C1O)O)Cl</smiles> is a chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 3-methylcatechol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is trans-2-hexacosenoic acid. It is a conjugate acid of trans-2-hexacosenoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>N=1N(C(=CC1Br)C(=O)NC2=C(C=C(C=C2C)C#N)C(=O)NC)C=3N=CC=CC3Cl</smiles> is A carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has the role of ryanodine receptor agonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .   It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as pyrazole insecticide, pyridines.
The molecule <smiles>OC(=O)C(c1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has the role of xenobiotic metabolite. Its functional parent is acetic acid. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.  It is an intermediate in dTDP-rhamnose biosynthesis. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(C[C@@H](C([O-])=O)[NH3+])ON</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. Its functional parent is L-homoserine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC/C=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-).
The molecule <smiles>CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is decanoic acid. Its functional parent is (S)-3-hydroxydecanoic acid. It is a conjugate acid of (S)-3-hydroxydecanoyl-CoA(4-). It is also related to or classified as 3-hydroxydecanoyl-CoA .
The molecule <smiles>C12=CC(=CC(=C1C(C=C(O2)C=3C=CC(=CC3)O)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is A glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as gentiobioside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, disaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has the role of metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is ergosterol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N</smiles> is a nicotinamide mononucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a NMN(+). It is a conjugate acid of a NMN(-).
The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(O)=C(O)C5)C([H])=O)C)C)C</smiles> is A carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has the role of EC 2.4.1.17 (glucuronosyltransferase) inhibitor. It has the role of immunosuppressive agent. It has the role of anti-inflammatory agent. It has the role of nephroprotective agent. It has the role of plant metabolite.  It is also related to or classified as arenecarbaldehyde .    It is also related to or classified as enone . It is also related to or classified as benzenediols, carbopolycyclic compound, oxo monocarboxylic acid, cyclic ketone.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)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]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C</smiles> is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is also related to or classified as sialopentaosylceramide, oligosaccharide sulfate.
The molecule <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)OC)=CC2=CC=C1)C=C(O)CC</smiles> is Streptoketide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)[O-])(C(=O)[O-])O)O</smiles> is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=CC=C3C2)CC(=O)O</smiles> is Streptoketide C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as tetrasaccharide derivative, quercetin O-glucoside.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O</smiles> is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate.