Identification

PhytoHub ID
PHUB000485
Name
Cyanidin 3-(caffeoyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
935.813
Monoisotopic Mass
935.245178814
Chemical Formula
C42H47O24
IUPAC Name
2-(3,4-dihydroxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5R,6S)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
YZJPIJNLTTVHHD-QNUABCLLSA-O
InChI Identifier
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27+,28+,30-,31+,32+,33+,34-,35-,36-,37+,39+,40-,41-,42+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C3C=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
8.59e-01 g/l
LogS (ALOGPS)
-3.05
LogP (ALOGPS)
1.21
Hydrogen Acceptors
23
Hydrogen Donors
15
Rotatable Bond Count
14
Polar Surface Area
398.27000000000004
Refractivity
224.3447000000001
Polarizability
89.13586010706243
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6858411923595105
pKa (strongest acidic)
6.646997658345155
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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