Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside
PubChem CID: 157009781
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| Compound Synonyms | Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside |
|---|---|
| Topological Polar Surface Area | 372.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | WLRHEJRFVKWTOH-OUOHEMENSA-O |
| Rotatable Bond Count | 21.0 |
| Synonyms | Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside |
| Heavy Atom Count | 69.0 |
| Compound Name | Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside |
| Description | Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside 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) 5-dimalonylglucoside is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside can be found in hyssop, which makes malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 973.225 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 973.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 973.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C44H45O25+ |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all