Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
PubChem CID: 5320452
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| Compound Synonyms | Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
|---|---|
| Topological Polar Surface Area | 381.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | XOXJWVANDYFNOK-NELIWPSSSA-O |
| Rotatable Bond Count | 19.0 |
| Synonyms | Pelargonidin 3-(2-(6-ferulylglucosyl)-6-p-coumarylglucoside)-5-glucoside |
| Heavy Atom Count | 77.0 |
| Compound Name | Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
| Description | Pelargonidin 3-o-[2-o-(6-(e)-feruloyl-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)-feruloyl-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)-feruloyl-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)-feruloyl-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 | 1079.3 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1079.3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1080.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-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/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1 |
| Smiles | COC1=C(C=CC(=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)COC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C52H55O25+ |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all