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COCONUT Compound

creatine

CNP0156562.0 · C4H9N3O2 · View on COCONUT ↗

2D Structure

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Identifiers

Namecreatine
IUPAC Name2-[carbamimidoyl(methyl)amino]acetic acid
COCONUT IDCNP0156562.0
CAS57-00-1
InChIKeyCVSVTCORWBXHQV-UHFFFAOYSA-N
InChIInChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
SMILESCN(CC(=O)O)C(=N)N

Properties

Molecular FormulaC4H9N3O2
Molecular Weight131.13
Exact Mass131.06948
Log P (ALogP)-1.10
TPSA90.41
H-Bond Donors / Acceptors3 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.33
NP-likeness0.32

Classification

NP PathwayAmino acids and Peptides
NP SuperclassSmall peptides
NP ClassAminoacids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (18)

  1. 10.1002/14651858.CD004760.PUB2
  2. 10.1002/PCA.2346
  3. 10.1007/S11306-012-0464-Y
  4. 10.1007/S11306-016-1051-4
  5. 10.1016/0026-0495(95)90114-0
  6. 10.1038/NBT.2488
  7. 10.1042/BJ0320903
  8. 10.1071/CH9810787
  9. 10.1080/00380768.2014.945390
  10. 10.1093/pcp/pcn183
  11. 10.1097/MCO.0B013E328331DE63
  12. 10.1111/J.1365-313X.2004.02187.X
  13. 10.1152/JAPPLPHYSIOL.00122.2012
  14. 10.1177/1358863X08100834
  15. 10.2503/JJSHS.55.169
  16. 10.3389/FMOLB.2018.00096
  17. 10.3390/METABO4030599
  18. 10.3945/jn.113.178772

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.