precursor

Showing entry for Malvidin 3-O-(6''-p-coumaroyl-glucoside)

Identification

PhytoHub ID
PHUB001630
Name
Malvidin 3-O-(6''-p-coumaroyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
639.585
Monoisotopic Mass
639.170832098
Chemical Formula
C32H31O14
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
HXQOVGDXCHFLOP-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1
SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.04e-02 g/l
LogS (ALOGPS)
-4.35
LogP (ALOGPS)
3.41
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
10
Polar Surface Area
217.96999999999997
Refractivity
168.7516
Polarizability
62.42480604436224
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491103548953903
pKa (strongest acidic)
6.3825093427252355
Number of Rings
5
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
Anthocyanins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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