Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
PubChem CID: 11968832
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| Compound Synonyms | Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
|---|---|
| Topological Polar Surface Area | 392.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | NXQRKXWUDSNQGA-RPCOPJSUSA-O |
| Rotatable Bond Count | 18.0 |
| Synonyms | Pelargonidin 3-(2-(6-caffeylglucosyl)-6-p-coumarylglucoside)-5-glucoside |
| Heavy Atom Count | 76.0 |
| Compound Name | Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
| Description | Pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-p-coumaroyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) 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. Pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-p-coumaroyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-p-coumaroyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) can be found in radish, which makes pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-p-coumaroyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 1065.29 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1065.29 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1065.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1 |
| Smiles | C1=CC(=CC=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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C51H53O25+ |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all