Cyanidin 3-(feruloyl)(feruloyl)-diglucoside-5-glucoside

Identification

PhytoHub ID
PHUB000486
Name
Cyanidin 3-(feruloyl)(feruloyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1126.011
Monoisotopic Mass
1125.308172996
Chemical Formula
C53H57O27
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
ANGPHKURTIFMSX-PEYLKAOJSA-O
InChI Identifier
InChI=1S/C53H56O27/c1-70-33-14-22(6-10-28(33)57)7-12-38(60)72-20-36-41(63)44(66)47(69)52(78-36)80-50-45(67)42(64)37(21-73-39(61)13-9-23-4-3-5-29(58)48(23)71-2)79-53(50)76-34-18-26-31(74-49(34)24-8-11-27(56)30(59)15-24)16-25(55)17-32(26)75-51-46(68)43(65)40(62)35(19-54)77-51/h3-18,35-37,40-47,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60)/p+1/b13-9+/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,50-,51-,52+,53-/m0/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](OC4=CC5=C(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[C@@H](COC(=O)\C=C\C4=CC=CC(O)=C4OC)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.41e-01 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
2.59
Hydrogen Acceptors
25
Hydrogen Donors
14
Rotatable Bond Count
20
Polar Surface Area
422.80000000000007
Refractivity
276.83880000000005
Polarizability
109.71682612999075
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6858604180656585
pKa (strongest acidic)
6.647689250552102
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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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