Identification

PhytoHub ID
PHUB001603
Name
Cyanidin 3-O-(6''-malonyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
549.4145
Monoisotopic Mass
549.088045002
Chemical Formula
C24H21O15
IUPAC Name
3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate
InChI Key
URVJYTCBPQJMHX-XRACCFGSSA-M
InChI Identifier
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1
SMILES
O[[email protected]]1[[email protected]](O)[[email protected]@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
9.54e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
1.22
Hydrogen Acceptors
14
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
252.79999999999993
Refractivity
139.59499999999997
Polarizability
50.188483343494966
Formal Charge
-1
Physiological Charge
-2
pKa (strongest basic)
-3.649103045605456
pKa (strongest acidic)
3.485974417583317
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

No spectra information available

Food Sources

NameGroup
BlackberryFruit, Berries PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
OnionVegetables, Onion-family PublicationsShow

Metabolism

No metabolism information available

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