Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside

Identification

PhytoHub ID
PHUB000484
Name
Cyanidin 3-(caffeoyl)(p-coumaroyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1081.958
Monoisotopic Mass
1081.281958247
Chemical Formula
C51H53O26
IUPAC Name
2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
ZDPHYVRDGAQMTN-HZXYIBKOSA-O
InChI Identifier
InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-7-9-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)11-6-22-4-8-27(55)29(57)13-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)10-5-21-2-1-3-24(53)12-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,60)/p+1/b10-5+/t34-,35+,36+,39-,40+,41+,42+,43-,44-,45-,46+,48+,49-,50-,51+/m0/s1
SMILES
OC[C@@H]1O[C@H](OC2=C3C=C(O[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@@H]4O[C@H](COC(=O)\C=C\C5=CC=CC(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.96e-01 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
2.39
Hydrogen Acceptors
24
Hydrogen Donors
15
Rotatable Bond Count
18
Polar Surface Area
424.57000000000005
Refractivity
265.8933
Polarizability
104.52788492683295
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.9477724927082933
pKa (strongest acidic)
6.646226844531855
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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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