Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49893
Common Name:	dADP
Systematic Name:	2'-deoxyadenosine 5'-diphosphate
RefMet Name:	dADP
Synonyms:	deoxy-ADP; 2'-deoxy-ADP [PubChem Synonyms]
Exact Mass:	411.0345 (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:	C10H15N5O9P2
InChIKey:	DAEAPNUQQAICNR-RRKCRQDMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside diphosphates [C0002139]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc12)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	188966
CHEBI ID:	16174
HMDB ID:	HMDB0001508
KEGG ID:	C00206
BMRB ID:	bmse000253
NP-MRD ID(NMR):	NP0002665
Plant Metabolite Hub(Pmhub):	MS000000321

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	285.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	214.44 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	13
logP:	0.65
Molar Refractivity:	84.28
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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