Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside
PubChem CID: 157009774
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| Compound Synonyms | Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside |
|---|---|
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | QROHSXUMSFREKB-GTGMSLJISA-O |
| Rotatable Bond Count | 18.0 |
| Synonyms | Cyanidin 3-(6'',6'''-dicaffeylsophoroside)-5-glucoside |
| Heavy Atom Count | 78.0 |
| Compound Name | Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside |
| Description | Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 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'',6'''-dicaffeylsophoroside) 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside can be found in sweet potato, which makes cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 1097.28 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1097.28 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1097.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[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-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51+/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)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C51H53O27+ |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all