Malvidin 3-(6''-p-caffeyglucoside)
PubChem CID: 11239215
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| Compound Synonyms | Malvidin 3-(6''-p-caffeyglucoside), CHEBI:131453, malvidin 3-O-{6-O-[(E)-caffeoyl]-beta-D-glucoside}, [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | LIEHUFTYLLDHTI-KWNZYCHBSA-O |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | Malvidin 3-(6''-p-caffeyglucoside) |
| Description | Malvidin 3-(6''-p-caffeyglucoside) is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Malvidin 3-(6''-p-caffeyglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6''-p-caffeyglucoside) can be synthesized from cis-caffeic acid. Malvidin 3-(6''-p-caffeyglucoside) can also be synthesized into malvidin. Malvidin 3-(6''-p-caffeyglucoside) can be found in common grape, which makes malvidin 3-(6''-p-caffeyglucoside) a potential biomarker for the consumption of this food product. Malvidin 3-(6''-p-caffeyglucoside) may be a unique S.cerevisiae (yeast) metabolite. |
| Exact Mass | 655.166 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 655.166 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 655.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C32H31O15+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all