Malvidin 3-glucoside 4-pyruvic acid
PubChem CID: 102317071
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| Compound Synonyms | BN67QKC5VX, Malvidin 3-glucoside 4-pyruvic acid, UNII-BN67QKC5VX, 388089-38-1, 5-Carboxy-3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano(4,3,2-de)-1-benzopyrylium, Pyrano(4,3,2-de)-1-benzopyrylium, 5-carboxy-3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, 5-Carboxy-3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)pyrano[4,3,2-de]-1-benzopyrylium, Pyrano[4,3,2-de]-1-benzopyrylium, 5-carboxy-3-(beta-D-glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | SVOQXHPLIWJLMY-AQFMKAHKSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Malvidin 3-glucoside-pyruvate, Vitisin A |
| Heavy Atom Count | 40.0 |
| Compound Name | Malvidin 3-glucoside 4-pyruvic acid |
| Description | Constituent of some red wines. Vitisin A is found in grape wine, alcoholic beverages, and common grape. |
| Exact Mass | 561.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 561.124 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 561.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,29-32H,8H2,1-2H3,(H,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Xlogp | -1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H25O14+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all