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[2S-[2α,3β(2'S*,3'S*)]]-2,2'-Bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy[3,8'-bi-4H-1-benzopyran]-4,4'-dion
manniflavanone · [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2'-bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-, (2S,2'R,3R,3'R)- · [2S-[2alpha,3beta(2'S*,3'S*)]]-2,2'-bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy[3,8'-bi-4H-1-benzopyran]-4,4'-dione · (2S)-2α-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-3β-[[(2R)-3,4-dihydro-2α-(3,4-dihydroxyphenyl)-4-oxo-3β,5,7-trihydroxy-2H-1-benzopyran]-8-yl]-4H-1-benzopyran-4-one
![Molekülstruktur von [2S-[2α,3β(2'S*,3'S*)]]-2,2'-Bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy[3,8'-bi-4H-1-benzopyran]-4,4'-dion](/img/chemical/198549.png)
Identifikatoren & physikalische Daten
| CAS No. | 73428-17-8 |
|---|---|
| Summenformel | C30H22O13 |
| Durchschnittliche Molmasse | 590,5 g/mol |
| Monoisotopische Masse | 590,10604075 g/mol |
| SMILES | O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O |
| InChIKey | UKRJEVDCOVVSAB-BENTYHEHSA-N |
| PubChem CID | 198549 |
| EC No. | 277-471-6 |
| DTXSID | DTXSID20223658 |
| Lokaler Name | [2S-[2α,3β(2'S*,3'S*)]]-2,2'-Bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy[3,8'-bi-4H-1-benzopyran]-4,4'-dion |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 235 |
| H-Brücken-Donoren | 9 |
| H-Brücken-Akzeptoren | 13 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 43 |
| Formalladung | 0 |
| Komplexität | 1.040 |
| Lipide | Polyketides [PK] -> Flavonoids [PK12] -> Biflavonoids and polyflavonoids [PK1204] |
| Siedepunkt | 1007.0±65.0 °C(Predicted) |
| Dichte | 1.761±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 6.71±0.60(Predicted) |