RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137319
RefMet name	Adenylsuccinic acid
Alternative name	Aspartyl adenylate
Systematic name	(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanedioic acid
Synonyms	PubChem Synonyms
Exact mass	463.074043 (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	C14H18N5O11P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69926 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22 -23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
InChIKey	OFBHPPMPBOJXRT-VWJPMABRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)Nc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)C(=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 Adenylsuccinic acid 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 Adenylsuccinic acid
External Links
Pubchem CID	447145
KEGG ID	C03794
HMDB ID	HMDB0000536
Spectral data for Adenylsuccinic acid standards
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 Adenylsuccinic acid

Rxn ID	KEGG Reaction	Enzyme
R01083	N6-(1,2-Dicarboxyethyl)-AMP <=> Fumarate + AMP	N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming)
R01135	GTP + IMP + L-Aspartate <=> GDP + Orthophosphate + N6-(1,2-Dicarboxyethyl)-AMP	IMP:L-aspartate ligase (GDP-forming)

Table of KEGG human pathways containing Adenylsuccinic acid

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2
hsa00250	Alanine, aspartate and glutamate metabolism	2