Basic information
- CAS
178948-66-8- Standard SMILES
N[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O- InChIKey
GSAKPGCLECHWSP-PBXRRBTRSA-N- Molecular formula
- C7H11NO4
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.06880783
Overview
5-Deoxy-5-aminoshikimic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid. It is a tautomer of a 5-deoxy-5-aminoshikimic acid zwitterion.
Names & identifiers
- Preferred name
- 5-Deoxy-5-aminoshikimic acid
- IUPAC
- (3R,4S,5R)-5-amino-3,4-dihydroxycyclohexene-1-carboxylic acid
- English name
- 1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R,4S,5R)-
- Molecular formula
- C7H11NO4
- Molecular weight
- 173.17
Names & synonyms
Aminoshikimic acid5-Deoxy-5-aminoshikimic acidAminoshikimate178948-66-874Z3GVA58BUNII-74Z3GVA58B1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R,4S,5R)-C12121(3R,4S,5R)-5-Amino-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid(3R,4S,5R)-5-Amino-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R-(3alpha,4alpha,5beta))-AC1L9EY2
Show more names
5-deoxy-5-amino-shikimic acid
SureCN2832851SCHEMBL2832851CHEBI:29490DTXSID70332123GSAKPGCLECHWSP-PBXRRBTRSA-NQ4746471(3R,4S,5R)-5-amino-3,4-dihydroxy-cyclohexene-1-carboxylic acid1-CYCLOHEXENE-1-CARBOXYLIC ACID, 5-AMINO-3,4-DIHYDROXY-, (3R-(3.ALPHA.,4.ALPHA.,5.BETA.))-
Database identifiers
- CAS
178948-66-8- PubChem CID
- 443636
- DTXSID
DTXSID70332123- ChEBI
CHEBI:29490- UNII
- 74Z3GVA58B
- Nikkaji
- J2.054.722G
Properties
Computed structural properties
- XLogP
- -4.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Boiling point
- 403 · 403.0±45.0 °C(Predicted)
- Density
- 1.552 · 1.552±0.06 g/cm3(Predicted)
- pka
- 4.2 · 4.20±0.60(Predicted)
- FDA UNII
- 74 Z3GVA58B · 74Z3GVA58B
Chemistry & industry
Suppliers1 total
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
Additional notes
DefinitionChEBI: 5-Deoxy-5-aminoshikimic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid. It is a tautomer of a 5-deoxy-5-aminoshikimic acid zwitterion.
Related reactions
3 records
Compound notes
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