Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41517
Common Name:	Ciliatine
Systematic Name:	(2-aminoethyl)phosphonic acid
RefMet Name:	Ciliatine
Synonyms:	[PubChem Synonyms]
Exact Mass:	125.0242 (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:	C2H8NO3P
InChIKey:	QQVDJLLNRSOCEL-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]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CP(=O)(O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	339
CHEBI ID:	15573
HMDB ID:	HMDB0011747
KEGG ID:	C03557
Chemspider ID:	332
BMRB ID:	bmse000309
MetaCyc ID:	CPD-1106
NP-MRD ID(NMR):	NP0002693
Marine Natural Products DB:	CMNPD17489
Plant Metabolite Hub(Pmhub):	MS000006663

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