Identification

PhytoHub ID
PHUB001419
Name
Petunidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
317.272
Monoisotopic Mass
317.065579179
Chemical Formula
C16H13O7
IUPAC Name
Not Available
InChI Key
AFOLOMGWVXKIQL-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
SMILES
COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
4.16e-02 g/l
LogS (ALOGPS)
-3.93
LogP (ALOGPS)
2.43
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
2
Polar Surface Area
123.52000000000002
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-4.912946742864687
pKa (strongest acidic)
5.993087935324707
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
BlueberryFruit, BerriesShow
GrapesFruit, BerriesShow
Red wineBeverages, AlcoholicShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Petunidin Petunidin glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableC22H21O13 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

PrecursorMetaboliteEffectValue
Petunidin Petunidin glucuronideBMINot studied
Petunidin Petunidin glucuronideSmokingNot studied
Petunidin Petunidin glucuronideEthnicityNot studied
Petunidin Petunidin glucuronideGenotypeNot studied
Petunidin Petunidin glucuronideMicrobiotaNot studied
Petunidin Petunidin glucuronideSexNot studied
Petunidin Petunidin glucuronideAgeNot studied
Petunidin Petunidin glucuronideHealth-StatusNot studied
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