Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside
PubChem CID: 157009772
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| Compound Synonyms | Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside |
|---|---|
| Topological Polar Surface Area | 386.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | OUIUOTNTXCBQGM-QJZWRCBTSA-O |
| Rotatable Bond Count | 14.0 |
| Synonyms | Cyanidin 3-(6''-caffeylsophoroside)-5-glucoside |
| Heavy Atom Count | 66.0 |
| Compound Name | Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside |
| Description | Cyanidin 3-(6''-caffeylsophoroside) 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. Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside can be found in sweet potato, which makes cyanidin 3-(6''-caffeylsophoroside) 5-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 935.246 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 935.246 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 935.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1 |
| Smiles | C1=CC(=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)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C42H47O24+ |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all