Basic information
- CAS
137330-49-5- Standard SMILES
C=C(O[C@H]1[C@H](O)[C@H](OP(=O)(O)O)C=C(C(=O)O)[C@@H]1F)C(=O)O- InChIKey
AAIVYKPLWJPTEA-ULAWRXDQSA-N- Molecular formula
- C10H12FO10P
- Average molar mass
- 342.17 g/mol
- Monoisotopic mass
- 342.01521174
Names & identifiers
- Preferred name
- (6S)-6-fluoro-5-enolpyruvylshikimate 3-phosphate
- IUPAC
- (3R,4S,5S,6S)-5-(1-carboxyethenoxy)-6-fluoro-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
Names & synonyms
137330-49-5AC1LD8TX(6S)-6-fluoro-5-enolpyruvylshikimate 3-phosphateDTXSID60349341(3R,4S,5S,6S)-5-[(1-Carboxyethen-1-yl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid1-cyclohexene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)-, (3R,4S,5S,6S)-1-Cyclohexene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)-, (3R,4S,5S,6S)- (9CI)1-Cyclohexene-1-carboxylic acid, 5-[(1-carboxyethenyl)oxy]-6-fluoro-4-hydroxy-3-(phosphonooxy)-, [3R-(3alpha,4alpha,5beta,6alpha)]-
Database identifiers
- CAS
137330-49-5- PubChem CID
- 644239
- DTXSID
DTXSID60349341- Nikkaji
- J683.149D
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 566
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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