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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Pantothenate
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
Graphical representations:
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: 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
IUPAC: 3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid
PubChem Compound (CID): 6613KEGG 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
PDB Compound ID: PAU
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)