Peonidin 3-caffeoyl-rutinoside 5-glucoside
PubChem CID: 157009778
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| Compound Synonyms | Peonidin 3-caffeoyl-rutinoside 5-glucoside |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | SCVFLLBHUQLDKD-NWPQTXLWSA-O |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 66.0 |
| Compound Name | Peonidin 3-caffeoyl-rutinoside 5-glucoside |
| Description | Peonidin 3-caffeoyl-rutinoside 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Peonidin 3-caffeoyl-rutinoside 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-caffeoyl-rutinoside 5-glucoside can be found in potato, which makes peonidin 3-caffeoyl-rutinoside 5-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 933.266 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 933.266 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 933.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,28-,29-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1 |
| Smiles | CC1[C@@H]([C@H]([C@H]([C@@H](O1)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)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H49O23+ |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all