Peonidin 3-feruloyl-diglucoside 5-glucoside
PubChem CID: 157009777
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| Compound Synonyms | Peonidin 3-feruloyl-diglucoside 5-glucoside |
|---|---|
| Topological Polar Surface Area | 364.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | UQSLQWFUWYJIMM-AEGWHFIMSA-O |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | Peonidin 3-feruloyl-diglucoside 5-glucoside |
| Description | Peonidin 3-feruloyl-diglucoside 5-glucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Peonidin 3-feruloyl-diglucoside 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-feruloyl-diglucoside 5-glucoside can be found in sweet potato, which makes peonidin 3-feruloyl-diglucoside 5-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 963.277 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 963.277 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 963.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C44H50O24/c1-59-23-7-3-17(9-22(23)49)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-24(62-40(27)18-5-6-21(48)26(10-18)60-2)11-19(47)12-25(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49)/p+1/b8-4+/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C44H51O24+ |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all