Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87174
Common Name:	Glyceraldehyde-3-phosphate diethyl acetal
Systematic Name:	(3,3-diethoxy-2-hydroxy-propyl) dihydrogen phosphate
RefMet Name:	Glyceraldehyde 3-phosphate diethyl acetal
Synonyms:	3-phosphoglyceraldehyde diethyl acetal [PubChem Synonyms]
Exact Mass:	244.0712 (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:	C7H17O7P
InChIKey:	WUTWKLGSMFCXAH-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Monoalkyl phosphates [C0003458]
SMILES:	CCOC(C(COP(=O)(O)O)O)OCC
Studies:	Available studies (via RefMet name)

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PubChem CID:	3334922
CHEBI ID:	144834
Chemspider ID:	2581870

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