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

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cranberry flavonols Petunidin 3-O-rhamnosidehumanurineunknown1h-3hNot AvailableNot AvailableC22H23O10447.128573361 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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