phosphoenolpyruvic acid   

GtoPdb Ligand ID: 4692

Abbreviated name: PEP
Synonyms: phosphoenolpyruvate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 113.87
Molecular weight 167.98
XLogP -1.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(=C)OP(=O)(O)O
Isomeric SMILES OC(=O)C(=C)OP(=O)(O)O
InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChI Key DTBNBXWJWCWCIK-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-(phosphonooxy)prop-2-enoic acid
Synonyms
phosphoenolpyruvate
Database Links
CAS Registry No. 138-08-9 (source: Scifinder)
ChEBI CHEBI:44897
ChEMBL Ligand CHEMBL1235228
GtoPdb PubChem SID 178101405
PubChem CID 1005
RCSB PDB Ligand PEP
Search Google for chemical match using the InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DTBNBXWJWCWCIK
Wikipedia Phosphoenolpyruvate