Cyanidin 3-(malonylsophoroside) 5-glucoside
PubChem CID: 126455742
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| Compound Synonyms | Cyanidin 3-(malonylsophoroside) 5-glucoside, CHEBI:191595, 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
|---|---|
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 60.0 |
| Description | Isolated from red cabbage (Brassica oleracea). Cyanidin 3-(malonylsophoroside) 5-glucoside is found in cauliflower and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C36H43O24+ |
| Inchi Key | ASCBTZBIOSPIRQ-DTYOCLMRSA-O |
| Rotatable Bond Count | 14.0 |
| Synonyms | Cyanidin 3-(6''-malonylsophoroside)-5-glucoside |
| Compound Name | Cyanidin 3-(malonylsophoroside) 5-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 859.214 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 859.214 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 859.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all