Identification

PhytoHub ID
PHUB000505
Name
Pelargonidin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
271.2448
Monoisotopic Mass
271.060648462
Chemical Formula
C15H11O5
IUPAC Name
pelargonidin
InChI Key
XVFMGWDSJLBXDZ-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
SMILES
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
3.10e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
2.94
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
94.06
Refractivity
82.13220000000003
Polarizability
27.175425286536857
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.580184858475961
pKa (strongest acidic)
6.031686246556323
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PS057901ReSpectN/A Spectrum - 10, [M+H]+View Spectra

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pelargonidin 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
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