Malvidin 3-chlorogenic acid glucoside
PubChem CID: 157010028
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| Compound Synonyms | Malvidin 3-chlorogenic acid glucoside |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | HJDHBTCOFWRYMT-OJSDFYCZSA-O |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 59.0 |
| Compound Name | Malvidin 3-chlorogenic acid glucoside |
| Description | Malvidin 3-chlorogenic acid glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-chlorogenic acid glucoside can be found in common grape, which makes malvidin 3-chlorogenic acid glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 823.245 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 823.245 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 823.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2-3H3,(H3-,42,43,44,45,47)/p+1/t27-,31-,32-,34-,35-,36+,37-,39-,41+/m1/s1 |
| Smiles | CC1=C(C=C(C=C1OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)[C@@]5(C[C@H]([C@H]([C@@H](C5)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O)O)C=C |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C41H43O18+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all