RefMet Compound Details

MW structure	49832 (View MW Metabolite Database details)
RefMet name	Pantothenic acid
Systematic name	3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionic acid
SMILES	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	6613
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
R03018	ATP + Pantothenate <=> ADP + D-4'-Phosphopantothenate	ATP:pantothenate 4'-phosphotransferase
R02973	Pantetheine + H2O <=> Pantothenate + Cysteamine	(R)-pantetheine amidohydrolase

Table of KEGG human pathways containing Pantothenic acid

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