Butyl glucosinolate
Basic information
- CAS
35535-42-3- Standard SMILES
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
SYVVJZLOTVDBCP-BZVDQRPCSA-N- Molecular formula
- C11H21NO9S2
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.06577359
Overview
Butylglucosinolic acid has been reported in Pringlea antiscorbutica with data available.
Names & identifiers
- Preferred name
- Butyl glucosinolate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypentanimidothioate
Names & synonyms
Butyl glucosinolate35535-42-3n-ButylglucosinolateSCHEMBL29395828Butyl glucosinolate (n-Butyl-GS)
Database identifiers
- CAS
35535-42-3- PubChem CID
- 9548733
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 492
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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