Malvidin 3-(6-acetylglucoside)
PubChem CID: 74977116
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| Compound Synonyms | Malvidin 3-(6-acetylglucoside), Malvidin 3-(6-acetyl-glucoside), Malvidin 3-(6''-acetyl-glucoside), Malvidin 3-(6''-acetylglucoside), (6-(5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate, [6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, DTXSID801341493, Malvidin 3-O-(6''-acetyl-glucoside), 101072-66-6 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Description | Isolated from grape skins of port wine. Malvidin 3-(6-acetylglucoside) is found in many foods, some of which are alcoholic beverages, common grape, fruits, and summer grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C25H27O13+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGYWEDJQQFKGID-UHFFFAOYSA-O |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Malvidin 3-(6-acetyl-glucoside), Malvidin 3-(6-acetylglucoside), Malvidin 3-(6''-acetyl-glucoside), Malvidin 3-(6''-acetylglucoside) |
| Compound Name | Malvidin 3-(6-acetylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.145 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 535.145 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 535.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0048425473684226 |
| Inchi | InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all