Flavonol base + 3O, O-Hex, O-Hex+C6H9O4
PubChem CID: 74978041
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Flavonol base + 3O, O-Hex, O-Hex+C6H9O4, 3-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 329.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | KNBPTHQAIKQFMM-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| Substituent Name | Flavonoid-7-o-glycoside, Flavonoid-3-o-glycoside, Saccharolipid, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Fatty acid ester, Beta-hydroxy acid, Fatty acyl, Benzenoid, Pyran, Oxane, Monosaccharide, Hydroxy acid, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Tertiary alcohol, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Synonyms | 3-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside |
| Heavy Atom Count | 53.0 |
| Compound Name | Flavonol base + 3O, O-Hex, O-Hex+C6H9O4 |
| Kingdom | Organic compounds |
| Description | Constituent of 10 year old callus cultures of lime (Citrus aurantifolia). Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside is found in lime and citrus. |
| Exact Mass | 754.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.196 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 754.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38) |
| Smiles | CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Xlogp | -2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H38O20 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantifolia (Plant) Rel Props:Source_db:fooddb_chem_all