RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136319
RefMet name	Propinol adenylate
Systematic name	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propanoyloxy)phosphinic acid
Synonyms	PubChem Synonyms
Exact mass	403.089303 (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	C13H18N5O8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39046 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3 ,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
InChIKey	ZGNGGJLVZZHLQM-ZRFIDHNTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=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 Propinol 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 Propinol adenylate
External Links
Pubchem CID	440863
ChEBI ID	62415
KEGG ID	C05983
HMDB ID	HMDB0006806
Chemspider ID	389700
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 Propinol adenylate

Rxn ID	KEGG Reaction	Enzyme
R00926	Propionyladenylate + CoA <=> AMP + Propanoyl-CoA	Propionyladenylate:CoA propionyltransferase
R01354	ATP + Propanoate <=> Diphosphate + Propionyladenylate	ATP:propanoate adenylyltransferase

Table of KEGG human pathways containing Propinol adenylate

Pathway ID	Human Pathway	# of reactions
hsa00640	Propanoate metabolism	2