Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54481
Common Name:	N,N-dimethylethanolamine phosphate
Systematic Name:	2-(dimethylamino)ethyl dihydrogen phosphate
RefMet Name:	N,N-Dimethylethanolamine phosphate
Synonyms:	2-dimethylaminoethyl phosphate; Phosphodimethylethanolamine; demanyl phosphate; phosphodimethylethanolamine; phosphoric acid, mono(2-(dimethylamino)ethyl) ester [PubChem Synonyms]
Exact Mass:	169.0504 (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:	C4H12NO4P
InChIKey:	BLHVJAAEHMLMOI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Phosphate esters
ClassyFire direct parent:	Phosphoethanolamines
SMILES:	CN(C)CCOP(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	151438
CHEBI ID:	31997
HMDB ID:	HMDB0060244
KEGG ID:	C13482
Plant Metabolite Hub(Pmhub):	MS000023251

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.