Identification

PhytoHub ID
PHUB000491
Name
Cyanidin 3-(feruloyl)-glucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
787.699
Monoisotopic Mass
787.208005456
Chemical Formula
C37H39O19
IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(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}-1λ⁴-chromen-1-ylium
InChI Key
NDRLBVWGLKJENX-HCGPPBGESA-O
InChI Identifier
InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27+,29-,30+,31+,32-,33-,34+,36-,37+/m1/s1
SMILES
COC1=C(O)C=CC(\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(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.35e-01 g/l
LogS (ALOGPS)
-3.55
LogP (ALOGPS)
2.03
Hydrogen Acceptors
18
Hydrogen Donors
11
Rotatable Bond Count
12
Polar Surface Area
308.11999999999995
Refractivity
196.41370000000003
Polarizability
75.6801749353793
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6789468869085615
pKa (strongest acidic)
6.647932115887678
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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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