precursor

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

Identification

PhytoHub ID
PHUB001628
Name
Malvidin 3-O-(6''-acetyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
535.477
Monoisotopic Mass
535.14461735
Chemical Formula
C25H27O13
IUPAC Name
3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
WGYWEDJQQFKGID-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1
SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.81e-01 g/l
LogS (ALOGPS)
-3.31
LogP (ALOGPS)
2.01
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
8
Polar Surface Area
197.73999999999998
Refractivity
136.35450000000003
Polarizability
51.47127232038923
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491028802268493
pKa (strongest acidic)
6.382928000076883
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
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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Malvidin 3-O-(6''-acetyl-glucoside) Malvidin 3-O-(6''-acetyl-glucoside)humanplasmaunchanged1h-3h<20 nmol/LNot AvailableC25H27O13535.14461735 Detailed Intervention Studies Publications
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