Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside
PubChem CID: 131751761
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| Compound Synonyms | Pelargonidin 3-(6-ferulyl-2-glucosylglucoside)-5-glucoside, 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](E-), 5-O-b-D-glucopyranoside, Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | IBQMSPNJNBDIEA-UHFFFAOYSA-O |
| Rotatable Bond Count | 15.0 |
| Synonyms | 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-b-D-glucopyranoside, 3,4',5,7-Tetrahydroxyflavylium(1+), 8CI, 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](E-), 5-O-b-D-glucopyranoside, Pelargonidin 3-(6-ferulyl-2-glucosylglucoside)-5-glucoside, Pelargonidin 3-O-[6-O-(E)-feruloyl-2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) |
| Heavy Atom Count | 66.0 |
| Compound Name | Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside |
| Description | Constituent of radish (Raphanus sativus). Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside is found in brassicas and radish. |
| Exact Mass | 933.266 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 933.266 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 933.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H49O23+ |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all