RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136104
RefMet name	Acetylphosphate
Systematic name	(acetyloxy)phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	139.987463 (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	C2H5O5P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37827 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
InChIKey	LIPOUNRJVLNBCD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OP(=O)(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	Phosphate esters
Distribution of Acetylphosphate 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 Acetylphosphate
External Links
Pubchem CID	186
ChEBI ID	15350
KEGG ID	C00227
HMDB ID	HMDB0001494
Chemspider ID	181
Spectral data for Acetylphosphate standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR 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 Acetylphosphate

Rxn ID	KEGG Reaction	Enzyme
R00315	ATP + Acetate <=> ADP + Acetyl phosphate	ATP:acetate phosphotransferase
R00317	Acetyl phosphate + H2O <=> Acetate + Orthophosphate	Acetyl phosphate phosphohydrolase
R00320	Diphosphate + Acetate <=> Orthophosphate + Acetyl phosphate	diphosphate:acetate phosphotransferase

Table of KEGG human pathways containing Acetylphosphate

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2
hsa00620	Pyruvate metabolism	1