Identification

PhytoHub ID
PHUB001610
Name
Cyanidin 3-O-xyloside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
419.361
Monoisotopic Mass
419.097273232
Chemical Formula
C20H19O10
IUPAC Name
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
SBBFXSBQYRSIPP-SOAMZJECSA-O
InChI Identifier
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18-,20-/m1/s1
SMILES
OC[[email protected]]1O[[email protected]@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[[email protected]](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.06e-01 g/l
LogS (ALOGPS)
-3.05
LogP (ALOGPS)
1.45
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
173.20999999999998
Refractivity
110.295
Polarizability
40.40742074013784
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9811524252368704
pKa (strongest acidic)
6.388329710176589
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

No spectra information available

Food Sources

NameGroup
BlackberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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