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
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
External Links
No external links
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