RefMet Compound Details

RefMet ID	RM0136799
MW structure	50624 (View MW Metabolite Database details)
RefMet name	Pantetheine
Systematic name	(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
SMILES	CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	439322
ChEBI ID	16753
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