Malvidin 3-O-glucoside 4-vinylphenol
PubChem CID: 100933941
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| Compound Synonyms | DTXSID501104791, Malvidin 3-O-glucoside 4-vinylphenol, 3-(beta-D-Glucopyranosyloxy)-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-hydroxyphenyl)pyrano[4,3,2-de]-1-benzopyrylium, 388089-39-2 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | IIRCLVLDFBBWNG-BGXVWEPQSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Malvidin 3-glucoside-4-vinylphenol, Malvidin 3-O-glucoside 4-vinylphenol, Pigment A |
| Heavy Atom Count | 44.0 |
| Compound Name | Malvidin 3-O-glucoside 4-vinylphenol |
| Description | Pigment isolated from red wine made from grapes (Vitis vinifera). Malvidin 3-glucoside-4-vinylphenol is found in grape wine, alcoholic beverages, and common grape. |
| Exact Mass | 609.161 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 609.161 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 609.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-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/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-33,35-38H,12H2,1-2H3/p+1/t23-,26-,27+,28-,31+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H29O13+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all