Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69926
Common 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
RefMet Name:	Adenylsuccinic acid
Synonyms:	adenylosuccinate; N(6)-(1,2-dicarboxyethyl)AMP; Adenylosuccinic acid; N(6)-(1,2-dicarboxyethyl)-AMP [PubChem Synonyms]
Exact Mass:	463.0740 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H18N5O11P
InChIKey:	OFBHPPMPBOJXRT-VWJPMABRSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside monophosphates [C0001617]
Massbank MS spectra:	View MS spectra
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
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	347.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	248.75 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	15
logP:	-0.33
Molar Refractivity:	98.81
Fraction sp3 Carbons:	0.50
sp3 Carbons:	7

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y