Metabolomics Structure Database

 
MW REGNO: 49832
Common Name:Pantothenic acid
Systematic Name:3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid
RefMet Name:Pantothenic acid
Synonyms:3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid [PubChem Synonyms]
Exact Mass:
219.1107 (neutral)    Calculate m/z:
Formula:C9H17NO5
InChIKey:GHOKWGTUZJEAQD-ZETCQYMHSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Beta amino acids and derivatives [C0001878]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6613
HMDB ID:HMDB0000210
BMRB ID:bmse000287
NP-MRD ID(NMR):NP0000744
EPA CompTox DB:DTXCID5027229

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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