RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136799
RefMet name	Pantetheine
Systematic name	(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
Synonyms	PubChem Synonyms
Exact mass	278.130030 (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	C11H22N2O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50624 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
InChIKey	ZNXZGRMVNNHPCA-VIFPVBQESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)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 Pantetheine 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 Pantetheine
External Links
Pubchem CID	439322
ChEBI ID	16753
KEGG ID	C00831
HMDB ID	HMDB0003426
MetaCyc ID	CPD-511
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 Pantetheine

Rxn ID	KEGG Reaction	Enzyme
R02971	ATP + Pantetheine <=> ADP + Pantetheine 4'-phosphate	ATP:pantothenate 4'-phosphotransferase
R02973	Pantetheine + H2O <=> Pantothenate + Cysteamine	(R)-pantetheine amidohydrolase

Table of KEGG human pathways containing Pantetheine

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