Petunidin 3-O-(6''-acetyl-glucoside)
PubChem CID: 101922116
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| Compound Synonyms | DTXSID101341492, Petunidin 3-O-(6''-acetyl-glucoside) |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | GPUBWXUQPURXOQ-BKSKZGTRSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Petunidin 3-O-(6''-acetyl-glucoside) |
| Heavy Atom Count | 37.0 |
| Compound Name | Petunidin 3-O-(6''-acetyl-glucoside) |
| Description | Petunidin 3-o-(acetylglucoside) 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. Petunidin 3-o-(acetylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-o-(acetylglucoside) can be found in a number of food items such as summer grape, common grape, rubus (blackberry, raspberry), and grape wine, which makes petunidin 3-o-(acetylglucoside) a potential biomarker for the consumption of these food products. Petunidin 3-o-(acetylglucoside) may be a unique S.cerevisiae (yeast) metabolite. |
| Exact Mass | 521.13 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 521.13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 521.4 |
| 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-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-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/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,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)OC)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H25O13+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all