Identification

PhytoHub ID
PHUB000499
Name
Cyanidin 3-O-arabinoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
419.361
Monoisotopic Mass
419.097273232
Chemical Formula
C20H19O10
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
KUCVMQMKRICXJC-FEUVXWNVSA-O
InChI Identifier
InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20+/m0/s1
SMILES
O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.56e-01 g/l
LogS (ALOGPS)
-3.00
LogP (ALOGPS)
1.37
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
173.20999999999998
Refractivity
110.295
Polarizability
39.998383212397954
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.52659856908344
pKa (strongest acidic)
6.388332879836749
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

Record IDSourceDescriptionView
PR100451MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100909MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

Metabolism

No metabolism information available

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