DiosMetin 7-O-beta-D-Glucuronide
PubChem CID: 74977725
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| Compound Synonyms | DiosMetin 7-O-beta-D-Glucuronide, 35110-20-4, 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, Diosmetin 7-O-beta-D-glucuronopyranoside, 1237479-09-2, 7-O-b-D-Glucuronopyranoside, Diosmin metabolite-glucuronide, CHEBI:172703, KBA11020, Flavone base + 3O, 1MeO, O-HexA, MH44426, 3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid, 3,4-Dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-1-benzopyran-7-yl b-D-glucopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from Majorana hortensis (sweet majoram). Diosmetin 7-glucuronide is found in spearmint, sweet marjoram, and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 1.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C22H20O12 |
| Inchi Key | XCKMDTYMOHXUHG-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 7-O-b-D-Glucuronopyranoside, Diosmetin 7-glucuronide, Diosmetin 7-O-beta-D-glucuronopyranoside, Luteolin 4'-methyl ether 7-glucuronide, Diosmetin 7-O-b-D-glucuronopyranoside, Diosmetin 7-O-β-D-glucuronopyranoside, 3',5,7-Trihydroxy-4'-methoxyflavone, 3,4,5-Trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate |
| Substituent Name | Flavonoid-7-o-glucuronide, Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 4p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glucuronide, 1-o-glucuronide, Glucuronic acid or derivatives, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Methoxybenzene, Phenol ether, Anisole, Pyranone, Phenol, Beta-hydroxy acid, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Monosaccharide, Hydroxy acid, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | DiosMetin 7-O-beta-D-Glucuronide |
| Kingdom | Organic compounds |
| Exact Mass | 476.095 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30) |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all