3-Acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID: 74977669
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Description | Constituent of the leaves of Rosmarinus officinalis (rosemary). Luteolin 3'-(4''-acetylglucuronide) is found in herbs and spices and rosemary. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C23H20O13 |
| Inchi Key | YXAMANJJQIUXMQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| 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 |
| 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 |
| Compound Name | 3-Acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 504.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| 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/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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all