Flavonol base + 3O, O-Hex, O-Hex+C6H9O4
PubChem CID: 74978041
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| 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 |
| Heavy Atom Count | 53.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | fooddb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H38O20 |
| Inchi Key | KNBPTHQAIKQFMM-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| 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 |
| 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 |
| Compound Name | Flavonol base + 3O, O-Hex, O-Hex+C6H9O4 |
| Kingdom | Organic compounds |
| Exact Mass | 754.196 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 754.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 754.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all