Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43116
Common Name:	Fosfomycin
Systematic Name:	[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
RefMet Name:	Fosfomycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	138.0082 (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:	C3H7O4P
InChIKey:	YMDXZJFXQJVXBF-STHAYSLISA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphonic acids and derivatives
ClassyFire subclass:	Organic phosphonic acids
ClassyFire direct parent:	Organic phosphonic acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1[C@H](O1)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:	446987
CHEBI ID:	28915
HMDB ID:	HMDB0014966
KEGG ID:	C06454
Chemspider ID:	394204
Natural Products Atlas ID:	NP024868
NP-MRD ID(NMR):	NP0021751
EPA CompTox DB:	DTXCID60197107
Plant Metabolite Hub(Pmhub):	MS000008578

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.