Identification

PhytoHub ID
PHUB000493
Name
Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
919.814
Monoisotopic Mass
919.250264194
Chemical Formula
C42H47O23
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
YIQGOIVRQGYHKC-QNUABCLLSA-O
InChI Identifier
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/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=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)
7.80e-01 g/l
LogS (ALOGPS)
-3.09
LogP (ALOGPS)
1.19
Hydrogen Acceptors
22
Hydrogen Donors
14
Rotatable Bond Count
14
Polar Surface Area
378.04
Refractivity
222.36380000000008
Polarizability
88.0840327028568
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6789468869085615
pKa (strongest acidic)
6.647419935028555
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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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