Basic information
- CAS
114489-69-9- Standard SMILES
O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1- InChIKey
QYOJSKGCWNAKGW-UHFFFAOYSA-N- Molecular formula
- C7H11O8P
- Average molar mass
- 254.13 g/mol
- Monoisotopic mass
- 254.0191543
Overview
Shikimate 3-phosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Shikimic acid-3-phosphate
- IUPAC
- 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
Names & synonyms
shikimic acid-3-phosphateDTXSID70274296RefChem:931685DTXCID0022577663959-45-5114489-69-94,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acidSCHEMBL392054,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acidFA4C6D38-4AF2-4DE9-9F8C-FD924DD675CE
Database identifiers
- CAS
114489-69-9- PubChem CID
- 1095
- DTXSID
DTXSID70274296
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 357
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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