Identification

PhytoHub ID
PHUB000492
Name
Cyanidin 3-(feruloyl)-triglucosides-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1111.981
Monoisotopic Mass
1111.3136523
Chemical Formula
C49H59O29
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-(hydroxymethyl)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
JWFUYHYTGJFUCW-PHGZVPTQSA-O
InChI Identifier
InChI=1S/C49H58O29/c1-68-42-17(3-2-4-22(42)55)6-8-31(57)69-16-30-34(60)38(64)45(78-48-41(67)44(35(61)29(15-52)75-48)77-47-40(66)37(63)33(59)28(14-51)74-47)49(76-30)72-26-12-20-24(70-43(26)18-5-7-21(54)23(56)9-18)10-19(53)11-25(20)71-46-39(65)36(62)32(58)27(13-50)73-46/h2-12,27-30,32-41,44-52,58-67H,13-16H2,1H3,(H3-,53,54,55,56)/p+1/b8-6+/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45-,46-,47+,48+,49-/m0/s1
SMILES
COC1=C(O)C=CC=C1\C=C\C(=O)OC[C@@H]1O[C@H](OC2=CC3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.61e+00 g/l
LogS (ALOGPS)
-2.64
LogP (ALOGPS)
0.64
Hydrogen Acceptors
28
Hydrogen Donors
17
Rotatable Bond Count
18
Polar Surface Area
466.42000000000013
Refractivity
261.2403000000001
Polarizability
107.03027103261077
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.685860418937801
pKa (strongest acidic)
6.647950109474194
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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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