Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49992
Common Name:	D-pantetheine 4'-phosphate
Systematic Name:	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
RefMet Name:	Pantetheine 4'-phosphate
Synonyms:	(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide; D-Pantetheine 4'-phosphate; O(4)-phosphono-D-pantethein; Pantetheine-4'-phosphate; Phosphopantetheine; Psh-4'-P [PubChem Synonyms]
Exact Mass:	358.0964 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H23N2O7PS
InChIKey:	JDMUPRLRUUMCTL-VIFPVBQESA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Beta amino acids and derivatives [C0001878]
SMILES:	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115254
CHEBI ID:	4222
HMDB ID:	HMDB0001416
KEGG ID:	C01134
Plant Metabolite Hub(Pmhub):	MS000017114

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y