Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside
PubChem CID: 157010097
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| Compound Synonyms | Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | VYJJDFOUGLIVBC-UHFFFAOYSA-O |
| Rotatable Bond Count | 14.0 |
| Synonyms | 3,4',5,7-Tetrahydroxyflavylium(1+), 8CI, 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside], 5-O-b-D-glucopyranoside, Pelargonidin 3-(6''-caffeylsophoroside)-5-glucoside, Pelargonidin 3-O-(6-O-(trans-caffeyl)-2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside)-5-O-(beta-D-glucopyranoside) |
| Heavy Atom Count | 65.0 |
| Compound Name | Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside |
| Description | Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside can be found in radish, which makes pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 919.251 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 919.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 919.8 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1 |
| Smiles | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C42H47O23+ |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all