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COCONUT Compound

phosphoenolpyruvate

CNP0261818.0 · C3H5O6P · View on COCONUT ↗

2D Structure

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Identifiers

Namephosphoenolpyruvate
IUPAC Name2-phosphonooxyprop-2-enoic acid
COCONUT IDCNP0261818.0
CAS138-08-9
InChIKeyDTBNBXWJWCWCIK-UHFFFAOYSA-N
InChIInChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
SMILESC=C(OP(=O)(O)O)C(=O)O

Properties

Molecular FormulaC3H5O6P
Molecular Weight168.04
Exact Mass167.98237
Log P (ALogP)-0.31
TPSA104.06
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.30
NP-likeness1.25

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic acids and derivatives
Chemical ClassOrganic phosphoric acids and derivatives
Chemical SubclassPhosphate esters

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Oryza sativa as “Oryza Sativa” in COCONUT

References (20)

  1. 10.1002/elps.201300019
  2. 10.1007/BF02428031
  3. 10.1007/S11306-016-1051-4
  4. 10.1016/S0021-9258(18)62756-5
  5. 10.1021/AC2001109
  6. 10.1021/ACSSYNBIO.8B00158
  7. 10.1021/BI00124A021
  8. 10.1021/NP050272L
  9. 10.1038/NBT.2488
  10. 10.1038/nbt.2488
  11. 10.1089/ind.2013.0013
  12. 10.1093/pcp/pcn183
  13. 10.1094/MPMI-19-0998
  14. 10.1104/PP.15.00209
  15. 10.1186/1742-4682-2-18
  16. 10.1186/S12870-015-0546-X
  17. 10.3389/FMOLB.2018.00096
  18. 10.7164/ANTIBIOTICS.41.538
  19. 10.7164/ANTIBIOTICS.45.1008
  20. 10.7164/ANTIBIOTICS.45.1977

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.