precursor

Showing entry for Petunidin 3-O-rhamnoside

Identification

PhytoHub ID
PHUB001662
Name
Petunidin 3-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
447.415
Monoisotopic Mass
447.128573361
Chemical Formula
C22H23O10
IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium
InChI Key
RDVXMVSDKLUVEL-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1
SMILES
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.86e-01 g/l
LogS (ALOGPS)
-3.23
LogP (ALOGPS)
1.99
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
162.21
Refractivity
119.19610000000002
Polarizability
43.89644259664908
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.612200423945916
pKa (strongest acidic)
7.348940190752945
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
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

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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