precursor

Showing entry for Delphinidin 3-O-galactoside

Identification

PhytoHub ID
PHUB001619
Name
Delphinidin 3-O-galactoside
Systematic Name
Not Available
Synonyms
  • Delphinidin 3-galactoside
CAS Number
68852-84-6
Average Mass
465.386
Monoisotopic Mass
465.102752536
Chemical Formula
C21H21O12
IUPAC Name
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
XENHPQQLDPAYIJ-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
SMILES
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.54e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
0.93
Hydrogen Acceptors
12
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
213.66999999999996
Refractivity
118.2384
Polarizability
43.7173366647157
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.648395411034516
pKa (strongest acidic)
6.366609768744095
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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
BlueberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Delphinidin 3-O-galactoside Delphinidin 3-O-galactosidehumanplasma, urineunchanged1h-3h<20 nmol/LNot AvailableC21H21O12465.102752536 Detailed Intervention Studies Publications
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