malvidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)
PubChem CID: 72193647
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| Compound Synonyms | CHEBI:75691, malvidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside), malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside), 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]--beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | HXQOVGDXCHFLOP-KWNZYCHBSA-O |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Compound Name | malvidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside) |
| Description | Malvidin 3-(6''-p-coumarylglucoside) is a member of the class of compounds known as flavonoid 3-o-p-coumaroyl glycosides. Flavonoid 3-o-p-coumaroyl glycosides are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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-coumarylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6''-p-coumarylglucoside) can be synthesized from cis-4-coumaric acid. Malvidin 3-(6''-p-coumarylglucoside) can also be synthesized into malvidin. Malvidin 3-(6''-p-coumarylglucoside) can be found in common grape and grape, which makes malvidin 3-(6''-p-coumarylglucoside) a potential biomarker for the consumption of these food products. Malvidin 3-(6''-p-coumarylglucoside) may be a unique S.cerevisiae (yeast) metabolite. |
| Exact Mass | 639.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 639.171 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 639.6 |
| 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 (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/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 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C32H31O14+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all