metabolite

Showing entry for Isopeonidin 3-glucoside

Identification

PhytoHub ID
PHUB001274
Name
Isopeonidin 3-glucoside
Synonyms
  • 4'-Methylcyanidin 3-glucoside
CAS Number
Not Available
Average Mass
463.414
Monoisotopic Mass
463.123487981
Chemical Formula
C22H23O11
IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
CNTWHHYMFNSRNJ-OTVISBKVSA-O
InChI Identifier
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1
SMILES
COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.29e-01 g/l
LogS (ALOGPS)
-3.07
LogP (ALOGPS)
1.19
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
182.43999999999997
Refractivity
120.7398
Polarizability
45.00611341014117
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.399039990648554
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Isopeonidin 3-glucosidepigurineC22H23O11463.123487981 Publications
Back