Identification

PhytoHub ID
PHUB000497
Name
Cyanidin 3-(sinapoyl)-triglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1142.007
Monoisotopic Mass
1141.324216984
Chemical Formula
C50H61O30
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-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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
PSXOXXIHLFWCTA-MIAYFPRTSA-O
InChI Identifier
InChI=1S/C50H60O30/c1-69-23-7-4-17(44(70-2)35(23)61)5-8-31(57)71-16-30-34(60)38(64)41(67)48(78-30)79-45-36(62)29(15-53)76-49(42(45)68)80-46-39(65)33(59)28(14-52)77-50(46)74-26-12-20-24(72-43(26)18-3-6-21(55)22(56)9-18)10-19(54)11-25(20)73-47-40(66)37(63)32(58)27(13-51)75-47/h3-12,27-30,32-34,36-42,45-53,58-60,62-68H,13-16H2,1-2H3,(H3-,54,55,56,61)/p+1/b8-5+/t27-,28-,29-,30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42-,45+,46-,47-,48+,49+,50-/m0/s1
SMILES
COC1=CC=C(\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](CO)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.46e+00 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
0.74
Hydrogen Acceptors
29
Hydrogen Donors
17
Rotatable Bond Count
19
Polar Surface Area
475.65000000000015
Refractivity
267.7035000000001
Polarizability
108.00106224034741
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6858411932316546
pKa (strongest acidic)
6.647181574865453
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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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