Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43311
Common Name:	Etidronic acid
Systematic Name:	(1-hydroxy-1-phosphonoethyl)phosphonic acid
RefMet Name:	Etidronic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	205.9745 (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:	C2H8O7P2
InChIKey:	DBVJJBKOTRCVKF-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphonic acids and derivatives [C0000419]
ClassyFire subclass:	Bisphosphonates [C0000327]
ClassyFire direct parent:	Bisphosphonates [C0000327]
MoNA MS spectra:	View MS spectra
SMILES:	CC(O)(P(=O)(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:	3305
CHEBI ID:	4907
HMDB ID:	HMDB0015210
KEGG ID:	C07736
Chemspider ID:	3189
EPA CompTox DB:	DTXCID103028
Plant Metabolite Hub(Pmhub):	MS000009565

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