precursor

Showing entry for Delphinidin 3-O-(6''-acetyl-galactoside)

Identification

PhytoHub ID
PHUB001613
Name
Delphinidin 3-O-(6''-acetyl-galactoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
507.423
Monoisotopic Mass
507.113317221
Chemical Formula
C23H23O13
IUPAC Name
3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
QPXIWIXIRHZIMM-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1
SMILES
CC(=O)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)
5.13e-01 g/l
LogS (ALOGPS)
-3.02
LogP (ALOGPS)
1.75
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
219.73999999999998
Refractivity
127.3899
Polarizability
47.731773899444484
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491028802268493
pKa (strongest acidic)
6.366609767263602
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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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