RefMet Compound Details

MW structure	49992 (View MW Metabolite Database details)
RefMet name	Pantetheine 4'-phosphate
Systematic name	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
SMILES	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	358.096363 (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	C11H23N2O7PS	View other entries in RefMet with this formula
InChI	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18, 19)/t9-/m0/s1
InChIKey	JDMUPRLRUUMCTL-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	115254
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Pantetheine 4''-phosphate

Rxn ID	KEGG Reaction	Enzyme
R03036	Dephospho-CoA + H2O <=> Pantetheine 4'-phosphate + AMP	Dephospho-CoA nucleotidohydrolase
R03269	(R)-4'-Phosphopantothenoyl-L-cysteine <=> Pantetheine 4'-phosphate + CO2	N-[(R)-4'-Phosphopantothenoyl]-L-cysteine carboxy-lyase
R03035	ATP + Pantetheine 4'-phosphate <=> Diphosphate + Dephospho-CoA	ATP:pantetheine-4'-phosphate adenylyltransferase
R02971	ATP + Pantetheine <=> ADP + Pantetheine 4'-phosphate	ATP:pantothenate 4'-phosphotransferase

Table of KEGG human pathways containing Pantetheine 4''-phosphate

Pathway ID	Human Pathway	# of reactions
hsa00770	Pantothenate and CoA biosynthesis	4