Malvidin 3-(6-coumaroylglucoside) 5-glucoside
PubChem CID: 131752271
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| Compound Synonyms | Malvidin 3-(6-coumaroylglucoside) 5-glucoside, CHEBI:172829, [3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 285.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | KGEHZUCHEKVXEU-UHFFFAOYSA-O |
| Rotatable Bond Count | 13.0 |
| Synonyms | Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside, Tibouchinin |
| Heavy Atom Count | 57.0 |
| Compound Name | Malvidin 3-(6-coumaroylglucoside) 5-glucoside |
| Description | Isolated from grapes. Malvidin 3-(6-coumaroylglucoside) 5-glucoside is found in hyssop, fruits, and common grape. |
| Exact Mass | 801.224 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 801.224 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 801.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C38H41O19+ |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all