Pelargonidin 3-sophoroside 5-glucoside
PubChem CID: 74976872
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| Compound Synonyms | Pelargonidin 3-sophoroside 5-glucoside, CHEBI:176307, Pelargonidin-3-sophoroside-5-glucoside, 2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | XPMFXZDODDEKIK-UHFFFAOYSA-O |
| Rotatable Bond Count | 10.0 |
| Synonyms | Pelargonidin-3-sophoroside-5-glucoside, Rubrobrassicin |
| Heavy Atom Count | 53.0 |
| Compound Name | Pelargonidin 3-sophoroside 5-glucoside |
| Kingdom | Organic compounds |
| Description | Present in roots of radish (Raphanus sativus) and Brassica oleracea. Pelargonidin 3-sophoroside 5-glucoside is found in many foods, some of which are brassicas, poppy, root vegetables, and scarlet bean. |
| Exact Mass | 757.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 757.219 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 757.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/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)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavonoid glycosides |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
| Molecular Formula | C33H41O20+ |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all