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

Identification

PhytoHub ID
PHUB000487
Name
Cyanidin 3-(feruloyl)(feruloyl)-triglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1288.152
Monoisotopic Mass
1287.360996418
Chemical Formula
C59H67O32
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-3-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(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}-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoyl]oxy}methyl)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
GNRDYGNUXHHTTK-UROUXMLXSA-O
InChI Identifier
InChI=1S/C59H66O32/c1-79-34-14-23(6-10-29(34)64)7-12-40(67)81-21-38-43(70)47(74)50(77)57(88-38)90-54-45(72)37(20-61)87-58(51(54)78)91-55-48(75)44(71)39(22-82-41(68)13-9-24-4-3-5-30(65)52(24)80-2)89-59(55)85-35-18-27-32(83-53(35)25-8-11-28(63)31(66)15-25)16-26(62)17-33(27)84-56-49(76)46(73)42(69)36(19-60)86-56/h3-18,36-39,42-51,54-61,69-78H,19-22H2,1-2H3,(H4-,62,63,64,65,66,67)/p+1/b13-9+/t36-,37-,38-,39-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,54+,55-,56-,57+,58+,59-/m0/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](CO)O[C@H](O[C@@H]4[C@@H](OC5=CC6=C(O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)C=C(O)C=C6[O+]=C5C5=CC=C(O)C(O)=C5)O[C@@H](COC(=O)\C=C\C5=CC=CC(O)=C5OC)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.02e-01 g/l
LogS (ALOGPS)
-3.52
LogP (ALOGPS)
1.99
Hydrogen Acceptors
30
Hydrogen Donors
17
Rotatable Bond Count
23
Polar Surface Area
501.95000000000016
Refractivity
309.25210000000004
Polarizability
123.038380866232
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.9476954094061236
pKa (strongest acidic)
6.6476886095022705
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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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