Grayanin
Basic information
- CAS
110978-97-7- Standard SMILES
N#C[C@H](O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1- InChIKey
HUKWADINTARKBT-DDYRGYEHSA-N- Molecular formula
- C23H23NO9
- Average molar mass
- 457.4 g/mol
- Monoisotopic mass
- 457.13728131
Overview
Grayanin has been reported in Prunus grayana and Prunus buergeriana with data available.
Names & identifiers
- Preferred name
- Grayanin
- IUPAC
- [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Names & synonyms
GrayaninSCHEMBL29444051110978-97-7Benzeneacetonitrile, alpha-((6-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (R-(E))-
Database identifiers
- CAS
110978-97-7- PubChem CID
- 6442904
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 716
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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