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

Identification

PhytoHub ID
PHUB000494
Name
Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1186.063
Monoisotopic Mass
1185.329302364
Chemical Formula
C55H61O29
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)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
LQGKYRAQWXZSQJ-VCMFALRXSA-O
InChI Identifier
InChI=1S/C55H60O29/c1-72-29-10-7-23(51(75-4)44(29)66)8-12-39(61)77-21-37-43(65)47(69)52(84-54-49(71)46(68)42(64)36(82-54)20-76-38(60)11-5-22-13-32(73-2)40(62)33(14-22)74-3)55(83-37)80-34-18-26-30(78-50(34)24-6-9-27(58)28(59)15-24)16-25(57)17-31(26)79-53-48(70)45(67)41(63)35(19-56)81-53/h5-18,35-37,41-43,45-49,52-56,63-65,67-71H,19-21H2,1-4H3,(H4-,57,58,59,60,62,66)/p+1/b12-8+/t35-,36-,37-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54+,55-/m0/s1
SMILES
COC1=CC=C(\C=C\C(=O)OC[C@@H]2O[C@H](OC3=CC4=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@@H](O[C@H]3O[C@@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.36e-01 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.75
Hydrogen Acceptors
27
Hydrogen Donors
14
Rotatable Bond Count
22
Polar Surface Area
441.2600000000001
Refractivity
289.76520000000005
Polarizability
115.83489143070412
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6858604180656585
pKa (strongest acidic)
6.6461922602129535
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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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