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

Identification

PhytoHub ID
PHUB000488
Name
Cyanidin 3-(feruloyl)(sinapoyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1156.037
Monoisotopic Mass
1155.31873768
Chemical Formula
C54H59O28
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-3,5-dimethoxyphenyl)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
RBKRYOSBBLRFTC-JEPTWNFHSA-O
InChI Identifier
InChI=1S/C54H58O28/c1-71-32-13-22(14-33(72-2)40(32)62)7-11-38(60)74-20-36-42(64)45(67)48(70)53(80-36)82-51-46(68)43(65)37(21-75-39(61)12-9-23-5-4-6-28(58)49(23)73-3)81-54(51)78-34-18-26-30(76-50(34)24-8-10-27(57)29(59)15-24)16-25(56)17-31(26)77-52-47(69)44(66)41(63)35(19-55)79-52/h4-18,35-37,41-48,51-55,63-70H,19-21H2,1-3H3,(H4-,56,57,58,59,60,62)/p+1/b12-9+/t35-,36-,37-,41-,42-,43-,44+,45+,46+,47-,48-,51-,52-,53+,54-/m0/s1
SMILES
COC1=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)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.36e-01 g/l
LogS (ALOGPS)
-3.94
LogP (ALOGPS)
2.65
Hydrogen Acceptors
26
Hydrogen Donors
14
Rotatable Bond Count
21
Polar Surface Area
432.0300000000001
Refractivity
283.3020000000001
Polarizability
112.60226941113265
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6858604180656585
pKa (strongest acidic)
6.6469590458576535
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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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