Kaempferol 3-O-(6''-malonyl-glucoside)
precursor
Showing entry for Kaempferol 3-O-(6''-malonyl-glucoside)
Identification
- PhytoHub ID
- PHUB000677
- Name
- Kaempferol 3-O-(6''-malonyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 534.426
- Monoisotopic Mass
- 534.100955388
- Chemical Formula
- C24H22O14
- IUPAC Name
- 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
- InChI Key
- XEXCLTHHXIWUHO-UJKBSQBPSA-N
- InChI Identifier
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1
- SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O
- Structure
Structure for Kaempferol 3-O-(6''-malonyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 8.22e-01 g/l
- LogS (ALOGPS)
- -2.81
- LogP (ALOGPS)
- 1.21
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 8
- Polar Surface Area
- 229.73999999999998
- Refractivity
- 122.79019999999997
- Polarizability
- 49.394394034223154
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.649103074934182
- pKa (strongest acidic)
- 3.485466440200127
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available