RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0060580
RefMet name	Phosphophosphinate
Systematic name	(2R)-3-[[(1S)-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid
Synonyms	PubChem Synonyms
Exact mass	275.032375 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H15NO7P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69785 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15?/m0/s1
InChIKey	BAIYWTZQRMCJBV-FMMPLYQGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organic phosphoric acids
Sub Class	Organic phosphoric acids
Distribution of Phosphophosphinate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Phosphophosphinate
External Links
Pubchem CID	443584
ChEBI ID	29664
KEGG ID	C12022
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)