Basic information
- CAS
83841-48-9- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4O)oc4cc(O)ccc4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
FOZFXUKZHLUJOJ-ZZXAFNBTSA-N- Molecular formula
- C27H30O16
- Average molar mass
- 610.5 g/mol
- Monoisotopic mass
- 610.15338487
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(2,3,4-trihydroxyphenyl)-
- IUPAC
- 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
Names & synonyms
83841-48-93,7,2',3',4'-Pentahydroxyflavone 3-neohesperidoside4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(2,3,4-trihydroxyphenyl)-DTXSID401003922LMPK121115837-Hydroxy-4-oxo-2-(2,3,4-trihydroxyphenyl)-4H-1-benzopyran-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside7-Hydroxy-4-oxo-2-(2,3,4-trihydroxyphenyl)-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside
Database identifiers
- CAS
83841-48-9- PubChem CID
- 5488752
- DTXSID
DTXSID401003922- Nikkaji
- J2.408.537F
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 266 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 6
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,020
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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