precursor

Showing entry for Cyanidin 3-O-galactoside

Identification

PhytoHub ID
PHUB000502
Name
Cyanidin 3-O-galactoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
449.387
Monoisotopic Mass
449.107837916
Chemical Formula
C21H21O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
RKWHWFONKJEUEF-KKKDIUQISA-O
InChI Identifier
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1
SMILES
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.04e-01 g/l
LogS (ALOGPS)
-2.90
LogP (ALOGPS)
0.98
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
193.44
Refractivity
116.25749999999998
Polarizability
43.09975943239674
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.388329617449456
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
AppleFruit, Pomes PublicationsShow
Cranberry juiceBeverages, Non-alcoholic PublicationsShow
StrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin-3-O-galactoside Cyanidin 3-O-galactosideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC21H21O11449.107837916 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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