precursor

Showing entry for Petunidin 3,5-O-diglucoside

Identification

PhytoHub ID
PHUB001655
Name
Petunidin 3,5-O-diglucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
641.554
Monoisotopic Mass
641.171226023
Chemical Formula
C28H33O17
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium
InChI Key
KLRABYJGMPNMSA-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1
SMILES
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.30e+00 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
-0.12
Hydrogen Acceptors
17
Hydrogen Donors
11
Rotatable Bond Count
8
Polar Surface Area
281.82
Refractivity
154.8651
Polarizability
61.19622020590507
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.648395411034516
pKa (strongest acidic)
6.66322482644105
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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