Basic information
- CAS
118985-31-2- Standard SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
PQLZKKGWODLKAD-SYTRVMOLSA-N- Molecular formula
- C27H32O13
- Average molar mass
- 564.5 g/mol
- Monoisotopic mass
- 564.18429107
Overview
4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-phenyl-, (S)- has been reported in Euphorbia polycaulis, Litchi chinensis, and other organisms with data available.
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-phenyl-, (S)-
- IUPAC
- (2S)-5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Names & synonyms
118985-31-2Pinocembrin 7-rutinosidePinocembrin 7-O-rutinoside(-)-pinocembrin 7-O-rutinosideDTXSID309228274H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-phenyl-, (S)-(2S)-5-Hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside5-Hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
Database identifiers
- CAS
118985-31-2- PubChem CID
- 189596
- DTXSID
DTXSID30922827- Nikkaji
- J2.933.784E
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 854
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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