3-Acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID: 74977669
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | YXAMANJJQIUXMQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Substituent Name | Flavonoid-3p-o-glucuronide, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glucuronide, 1-o-glucuronide, Glucuronic acid or derivatives, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Resorcinol, Phenol ether, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Acetate salt, Vinylogous acid, Secondary alcohol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Synonyms | 3',4',5,7-Tetrahydroxyflavone 3'-O-(4-O-acetyl-b-D-glucuronopyranoside), Luteolin 3'-(4-acetylglucuronide), Luteolin 3'-(4''-acetylglucuronide), Luteolin 3'-O-(4-O-acetyl-b-D-glucuronopyranoside), Luteolin 3'-O-(4''-O-acetyl)-beta-D-glucuronide, 3-(Acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylate |
| Heavy Atom Count | 36.0 |
| Compound Name | 3-Acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid |
| Kingdom | Organic compounds |
| Description | Constituent of the leaves of Rosmarinus officinalis (rosemary). Luteolin 3'-(4''-acetylglucuronide) is found in herbs and spices and rosemary. |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32) |
| Smiles | CC(=O)OC1C(C(C(OC1C(=O)O)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Taxonomy Direct Parent | Flavonoid O-glucuronides |
| Molecular Formula | C23H20O13 |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all