precursor

Showing entry for Cyanidin 3-(feruloyl)-diglucoside-5-glucoside

Identification

PhytoHub ID
PHUB000490
Name
Cyanidin 3-(feruloyl)-diglucoside-5-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
949.84
Monoisotopic Mass
949.260828878
Chemical Formula
C43H49O24
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-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}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
InChI Key
MXQBPHHMPLYOQG-YLILQDGXSA-O
InChI Identifier
InChI=1S/C43H48O24/c1-59-25-8-16(2-5-21(25)48)3-7-30(50)60-15-29-33(53)35(55)38(58)42(66-29)67-40-36(56)32(52)28(14-45)65-43(40)63-26-12-19-23(61-39(26)17-4-6-20(47)22(49)9-17)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28+,29+,31-,32+,33+,34+,35-,36-,37-,38+,40+,41-,42-,43+/m1/s1
SMILES
COC1=C(O)C=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(O)=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
7.16e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
1.29
Hydrogen Acceptors
23
Hydrogen Donors
14
Rotatable Bond Count
15
Polar Surface Area
387.27000000000004
Refractivity
228.82700000000008
Polarizability
91.18140965392507
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.6789468869085615
pKa (strongest acidic)
6.647928890681904
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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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