John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=4Pbq4jg2MfA SpectraBase Spectrum ID=2VKlXU3GeCs

(accessed ).
Pantothenate
SpectraBase Compound ID 4Pbq4jg2MfA
InChI 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
InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-N
Mol Weight 219.24 g/mol
Molecular Formula C9H17NO5
Exact Mass 219.110673 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 2VKlXU3GeCs
Name Pantothenate
Acquisition Mode SIMULTANEOUS
CAS Registry Number 79-83-4 3563-85-7
ChEBI ID 7916
Comments Saturated 1 Pantothenate - Sigma P2254; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley.
Formula C9 H17 N O5
IUPAC Name 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
InChI 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
InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-N
KEGG Compound ID C00864
KEGG Pathways PATH: map00410 beta-Alanine metabolism PATH: map00770 Pantothenate and CoA biosynthesis
PubChem Compound ID 6613
SMILES CC(C)(CO)C(C(=O)NCCC(=O)O)O
Source File Reference bmse000287
SpectraBase Batch ID 4PewgqYRYby