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

Identification

PhytoHub ID
PHUB000489
Name
Cyanidin 3-(feruloyl)(sinapoyl)-triglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1318.178
Monoisotopic Mass
1317.371561102
Chemical Formula
C60H69O33
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-3,5-dimethoxyphenyl)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
XBPKDPGOFOEHAI-KJEJWVHFSA-O
InChI Identifier
InChI=1S/C60H68O33/c1-80-33-13-23(14-34(81-2)42(33)69)7-11-40(67)83-21-38-44(71)48(75)51(78)58(90-38)92-55-46(73)37(20-62)89-59(52(55)79)93-56-49(76)45(72)39(22-84-41(68)12-9-24-5-4-6-29(65)53(24)82-3)91-60(56)87-35-18-27-31(85-54(35)25-8-10-28(64)30(66)15-25)16-26(63)17-32(27)86-57-50(77)47(74)43(70)36(19-61)88-57/h4-18,36-39,43-52,55-62,70-79H,19-22H2,1-3H3,(H4-,63,64,65,66,67,69)/p+1/b12-9+/t36-,37-,38-,39-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,55+,56-,57-,58+,59+,60-/m0/s1
SMILES
COC1=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)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.99e-01 g/l
LogS (ALOGPS)
-3.53
LogP (ALOGPS)
2.02
Hydrogen Acceptors
31
Hydrogen Donors
17
Rotatable Bond Count
24
Polar Surface Area
511.1800000000002
Refractivity
315.71530000000007
Polarizability
126.1472312695131
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.9476954094061236
pKa (strongest acidic)
6.6469584058847495
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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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