peonidin 3-O-(6-O-acetyl-beta-D-glucoside)
PubChem CID: 72193652
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| Compound Synonyms | peonidin 3-O-(6-O-acetyl-beta-D-glucoside), CHEBI:75697, DTXSID501341494, Peonidin 3-(6''-acetyl)glucoside, Peonidin 3-(6''-acetyl-glucoside), Peonidin 3-O-(6''-acetyl-glucoside), Q27145485, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | MBSKDCPWFSMEFD-WKKMNAASSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Peonidin 3-(6''-acetylglucoside), Peonidin 3-O-(6''-acetyl-glucoside), Peonidin 3-O-(6''-acetylglucoside) |
| Heavy Atom Count | 36.0 |
| Compound Name | peonidin 3-O-(6-O-acetyl-beta-D-glucoside) |
| Description | Peonidin 3-(6''-acetyl-glucoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-(6''-acetyl-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-(6''-acetyl-glucoside) can be found in common grape, grape wine, highbush blueberry, and lowbush blueberry, which makes peonidin 3-(6''-acetyl-glucoside) a potential biomarker for the consumption of these food products. |
| Exact Mass | 505.135 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 505.135 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 505.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H25O12+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all