Identification

PhytoHub ID
PHUB000504
Name
Cyanidin 3-O-rutinoside
Synonyms
  • Cyanidin 3-rhamnoglucoside
CAS Number
Not Available
Average Mass
595.529
Monoisotopic Mass
595.165746718
Chemical Formula
C27H31O15
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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
USNPULRDBDVJAO-NNWGXVDZSA-O
InChI Identifier
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m1/s1
SMILES
CC1O[C@H](OCC2O[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
8.95e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
0.66
Hydrogen Acceptors
15
Hydrogen Donors
10
Rotatable Bond Count
6
Polar Surface Area
252.35999999999996
Refractivity
147.12709999999998
Polarizability
57.93361624341046
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6764969324490426
pKa (strongest acidic)
6.3883291566430795
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PR040081MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H]-View Spectra
PR040082MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H+H2O]-View Spectra
PR040083MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-2H]-View Spectra
PR040084MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-2H+H2O]-View Spectra
PR040085MassBankLC-ESI-QTOF Spectrum - 30 eV, [M]+View Spectra
PR040086MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M]+View Spectra
PR100238MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100653MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100654MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra

Food Sources

Metabolism

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