Malvidin 3-O-glucoside-4-vinylguaiacol
PubChem CID: 102022659
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| Compound Synonyms | DTXSID801296656, Malvidin 3-O-glucoside-4-vinylguaiacol, 388089-40-5 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | NFPPBIREZBPVRP-QPZIMESWSA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | Malvidin 3-glucoside-4-vinylguaiacol |
| Heavy Atom Count | 46.0 |
| Compound Name | Malvidin 3-O-glucoside-4-vinylguaiacol |
| Description | Pigment isolated from various red wines [CCD]. Malvidin 3-glucoside-4-vinylguaiacol is found in alcoholic beverages and common grape. |
| Exact Mass | 639.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 639.171 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 639.6 |
| 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-hydroxy-3-methoxyphenyl)-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/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,35-39H,12H2,1-3H3/p+1/t24-,27-,28+,29-,32+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=CC(=C(C=C5)O)OC)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 | C32H31O14+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all