Pantothenic acid

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Systematic / IUPAC Name: 3-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid

ID: Reference536

Other Names: β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl), (R)-;
D-(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine;
N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine;
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanine;
β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- ; more

Formula: C9H17NO5

Class: Endogenous Metabolites Personal Care Products/Cosmetics

Spectral Data

Pantothenic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 208
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 2/3/2015 10:32:06 AM
View Mass Spec Data > >

Identificators

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
InChI Key GHOKWGTUZJEAQD-ZETCQYMHSA-N
Canonical SMILES CC(C)(CO)C(C(=O)NCCC(=O)O)O
CAS 79834
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Other Names β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl), (R)-;
D-(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine;
N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine;
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanine;
β-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-;
Pantothenic acid;
Vitamin B5;
D-Pantothenic acid;
Pantothenoic acid;
(+)-Pantothenic acid;
Pantothenic acid, D-;
D-(+)-Pantothenic acid

In Other Databases

HMDb HMDB00210
ChEBI CHEBI:46905
KEGG C00864; D01082; D07413
ChemSpider 6361
ChemIDPlus 000079834; 003563846; 020938629; 006227527
Wikipedia Pantothenic acid
PubChem 6613
ChEMBL CHEMBL1594