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COCONUT Compound

pantothenic acid

CNP0153142.1 · C9H17NO5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namepantothenic acid
IUPAC Name3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
COCONUT IDCNP0153142.1
CAS79-83-4
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O

Properties

Molecular FormulaC9H17NO5
Molecular Weight219.24
Exact Mass219.11067
Log P (ALogP)-1.04
TPSA106.86
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness0.50

Classification

NP PathwayAmino acids and Peptides
NP SuperclassSmall peptides
NP ClassDipeptides
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
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (16)

  1. 10.1002/ELPS.201300646
  2. 10.1007/S00299-017-2236-7
  3. 10.1007/S00709-019-01372-4
  4. 10.1016/J.PLAPHY.2018.04.029
  5. 10.1021/AC2001109
  6. 10.1021/JF60200A008
  7. 10.1038/NBT.2488
  8. 10.1080/09540100903203004
  9. 10.1089/ind.2013.0013
  10. 10.1104/PP.109.148031
  11. 10.1111/TPJ.12747
  12. 10.1128/JB.149.3.916-922.1982
  13. 10.3389/FMOLB.2018.00069
  14. 10.3389/FMOLB.2018.00096
  15. 10.3390/METABO4030599
  16. 10.7164/antibiotics.38.904

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.