Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38469
Common Name:	Phosphonoacetate
Systematic Name:	2-phosphonoacetic acid
RefMet Name:	Phosphonoacetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	139.9875 (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:	C2H5O5P
InChIKey:	XUYJLQHKOGNDPB-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphonic acids and derivatives [C0000419]
ClassyFire subclass:	Organic phosphonic acids [C0001302]
ClassyFire direct parent:	Organic phosphonic acids [C0001302]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C(=O)O)P(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	546
CHEBI ID:	15732
HMDB ID:	HMDB0004110
KEGG ID:	C05682
Chemspider ID:	531
METLIN ID:	7018
BMRB ID:	bmse000660
NP-MRD ID(NMR):	NP0000432
Plant Metabolite Hub(Pmhub):	MS000000455

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