RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043084
RefMet name	Ciliatine
Systematic name	(2-aminoethyl)phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	125.024182 (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	C2H8NO3P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41517 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChIKey	QQVDJLLNRSOCEL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CP(=O)(O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organic phosphonic acids
Sub Class	Organic phosphonic acids
Distribution of Ciliatine 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 Ciliatine
External Links
Pubchem CID	339
ChEBI ID	15573
KEGG ID	C03557
HMDB ID	HMDB0011747
Chemspider ID	332
MetaCyc ID	CPD-1106
Spectral data for Ciliatine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Ciliatine

Rxn ID	KEGG Reaction	Enzyme
R04247	CTP + 2-Aminoethylphosphonate <=> Diphosphate + CMP-2-aminoethylphosphonate	CTP:ethanolamine-phosphate cytidylyltransferase

Table of KEGG human pathways containing Ciliatine

Pathway ID	Human Pathway	# of reactions
hsa00440	Phosphonate and phosphinate metabolism	1