Chrysoeriol 7-O-(6''-malonyl-glucoside)
precursor
Showing entry for Chrysoeriol 7-O-(6''-malonyl-glucoside)
Identification
- PhytoHub ID
- PHUB000874
- Name
- Chrysoeriol 7-O-(6''-malonyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 548.453
- Monoisotopic Mass
- 548.116605453
- Chemical Formula
- C25H24O14
- IUPAC Name
- 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid
- InChI Key
- PLQBKZOSLQNLOX-GOZZSVHWSA-N
- InChI Identifier
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1
- SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O
- Structure
Structure for Chrysoeriol 7-O-(6''-malonyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 3.54e-01 g/l
- LogS (ALOGPS)
- -3.19
- LogP (ALOGPS)
- 1.28
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 9
- Polar Surface Area
- 218.73999999999998
- Refractivity
- 127.0171
- Polarizability
- 52.365889688760475
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6491030254425296
- pKa (strongest acidic)
- 3.3729988650430327
- 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
- Flavones
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