Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
PubChem CID: 11157896
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| Compound Synonyms | Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside), Delphinidin 3-caffeoylglucoside, CHEBI:80474, Q27149525, [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | CPESTIBYQUOXSA-LHRGPQAGSA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | Delphinidin 3-caffeoyl-glucoside |
| Heavy Atom Count | 45.0 |
| Compound Name | Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside) |
| Description | Delphinidin 3-caffeoylglucoside 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. Delphinidin 3-caffeoylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-caffeoylglucoside can be found in common grape, which makes delphinidin 3-caffeoylglucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 627.135 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 627.135 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 627.5 |
| 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-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H27O15+ |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all