Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Pantothenate image

View large 3D structure

Molecular Formula: C9 H17 N O5

Natural Isotopic Abundance Mass: 219.2349800000

Mono-Isotopic Molecular Masses:

  • C12N14: 219.110672661
  • C13N14: 228.140866202
  • C12N15: 220.107707555
  • C13N15: 229.1379010948

InChI String: InChI=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

canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC systematic
3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid

3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxo-butyl]amino]propanoic acid

PubChem Substance (SID):   85165091   149588   4121
PubChem Compound (CID):   6613
KEGG: Compound ID   C00864
CAS Registry IDs:   79-83-4   3563-85-7
PDB Chemical Component   PAU
Miscellaneous Databases and IDs:   ChemIDplus 000079834   EINECS 201-229-0   HSDB 1020   Beilstein Handbook Reference 4-04-00-02569

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,