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COCONUT Compound

L-histidine

CNP0584490.2 · C6H9N3O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameL-histidine
IUPAC Name(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propanoic acid
COCONUT IDCNP0584490.2
CAS26062-48-6
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-N
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
SMILESN[C@@H](CC1=CN=CN1)C(=O)O

Properties

Molecular FormulaC6H9N3O2
Molecular Weight155.16
Exact Mass155.06948
Log P (ALogP)-0.64
TPSA92.00
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness0.27

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

Papaver somniferum as “Papaver somniferum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (18)

  1. 10.1002/elps.201300019
  2. 10.1002/pro.331
  3. 10.1007/s00216-012-6339-2
  4. 10.1016/s0021-9673(97)01198-9
  5. 10.1021/jf101029a
  6. 10.1038/msb.2011.65
  7. 10.1038/nbt.2488
  8. 10.1089/ind.2013.0013
  9. 10.1093/nar/gkn810
  10. 10.1111/j.1399-3038.2012.01286.x
  11. 10.1111/j.1750-3841.2008.00716.x
  12. 10.1111/tpj.12747
  13. 10.1128/mr.60.1.44-69.1996
  14. 10.1155/2017/2840718
  15. 10.1186/s12934-019-1233-7
  16. 10.3390/nu11061242
  17. 10.3945/jn.113.178772
  18. 10.5219/332

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.