Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69785
Common Name:	Phosphophosphinate
Systematic Name:	(2R)-3-[[(1S)-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid
RefMet Name:	Phosphophosphinate
Synonyms:	AC1L9EVK; C12022 [PubChem Synonyms]
Exact Mass:	275.0324 (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:	C6H15NO7P2
InChIKey:	BAIYWTZQRMCJBV-FMMPLYQGSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443584
KEGG ID:	C12022
Plant Metabolite Hub(Pmhub):	MS000022780

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