BMRB

Biological Magnetic Resonance Data Bank


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

Pantothenate

Pantothenate bmse000287 - Data bmst000280 - Theory

Pantothenate synonyms

Pantothenic acid; Vitamin B3; Vitamin B5; (R)-Pantothenate; PANTOTHENIC ACID; beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI); N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; BRN 1727064; Chick antidermatitis factor; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; D-Pantothenic acid

Wikipedia:

Graphical representations:

Pantothenate

View large 3D structure

Molecular Formula: C9H17NO5

Natural Isotopic Abundance Mass: 219.2349800000

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1/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/f/h10,12H

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

PubChem Compound (CID): 6613
KEGG Compound ID: C00864
ChemIDplus: 000079834
CAS Registry number: 79-83-4 3563-85-7
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.

InChI string and atom numbering calculated using ALATIS (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, https://www.nature.com/articles/sdata201773)