Identification

PhytoHub ID
PHUB001296
Name
Peonidin 3-rutinoside
Synonyms
  • 3'-Methylcyanidin 3-rutinoside
CAS Number
Not Available
Average Mass
609.556
Monoisotopic Mass
609.181396783
Chemical Formula
C28H33O15
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
ONQVTPMFYSRRLL-JEHDHEKGSA-O
InChI Identifier
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1
SMILES
[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(O)C(OC)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.21e-01 g/l
LogS (ALOGPS)
-2.95
LogP (ALOGPS)
0.77
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
7
Polar Surface Area
241.35999999999996
Refractivity
151.60939999999997
Polarizability
59.92378777445187
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.648686059572438
pKa (strongest acidic)
6.39552464605778
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-rutinosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-rutinoside Peonidin 3-rutinosidepigurineC28H33O15609.181396783 Publications
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