RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136730
RefMet name	Pantothenic acid
Systematic name	3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionic acid
Synonyms	PubChem Synonyms
Exact mass	219.110674 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H17NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49832 (Download molfile/View MW Metabolite Database details)
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	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Pantothenic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Pantothenic acid
External Links
Pubchem CID	6613
LIPID MAPS	LMFA08020419
ChEBI ID	7916
KEGG ID	C00864
HMDB ID	HMDB0000210
EPA CompTox	DTXCID5027229
Spectral data for Pantothenic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Pantothenic acid

Rxn ID	KEGG Reaction	Enzyme
R02973	Pantetheine + H2O <=> Pantothenate + Cysteamine	(R)-pantetheine amidohydrolase
R03018	ATP + Pantothenate <=> ADP + D-4'-Phosphopantothenate	ATP:pantothenate 4'-phosphotransferase

Table of KEGG human pathways containing Pantothenic acid

Pathway ID	Human Pathway	# of reactions
hsa00770	Pantothenate and CoA biosynthesis	2