RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136325
RefMet name	Acetyl adenylate
Systematic name	(acetyloxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Synonyms	PubChem Synonyms
Exact mass	389.073653 (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	C12H16N5O8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39083 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H, 21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey	UBPVOHPZRZIJHM-WOUKDFQISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Distribution of Acetyl adenylate 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 Acetyl adenylate
External Links
Pubchem CID	440867
ChEBI ID	37666
KEGG ID	C05993
HMDB ID	HMDB0006880
Chemspider ID	389703
EPA CompTox	DTXCID50215182
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 Acetyl adenylate

Rxn ID	KEGG Reaction	Enzyme
R00236	Acetyl adenylate + CoA <=> AMP + Acetyl-CoA	acetyl adenylate:CoA acetyltransferase
R00316	ATP + Acetate <=> Diphosphate + Acetyl adenylate	ATP:acetate adenylyltransferase

Table of KEGG human pathways containing Acetyl adenylate

Pathway ID	Human Pathway	# of reactions
hsa00620	Pyruvate metabolism	2