Identification

PhytoHub ID
PHUB000502
Name
Cyanidin 3-O-galactoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
449.387
Monoisotopic Mass
449.107837916
Chemical Formula
C21H21O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
RKWHWFONKJEUEF-KKKDIUQISA-O
InChI Identifier
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1
SMILES
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
6.04e-01 g/l
LogS (ALOGPS)
-2.90
LogP (ALOGPS)
0.98
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
193.43999999999997
Refractivity
116.2575
Polarizability
43.17524398225227
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.388329617449456
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PR040244MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]-View Spectra
PR040245MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]-View Spectra
PR040246MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H]-View Spectra
PR040247MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]-View Spectra
PR040248MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+View Spectra
PR040249MassBankLC-ESI-QTOF Spectrum - 30 V, [M]+View Spectra
PR040250MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]-View Spectra
PR040251MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]-View Spectra
PR040252MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H]-View Spectra
PR040253MassBankLC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]-View Spectra
PR040254MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+View Spectra
PR040255MassBankLC-ESI-QTOF Spectrum - 30 V, [M]+View Spectra
PR100343MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100344MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100787MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100788MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

Metabolism

No metabolism information available

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