RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159828
RefMet name	dADP
Systematic name	2'-deoxyadenosine 5'-diphosphate
Synonyms	PubChem Synonyms
Exact mass	411.034506 (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	C10H15N5O9P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49893 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,1 2,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey	DAEAPNUQQAICNR-RRKCRQDMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine dNDP
Distribution of dADP in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting dADP
External Links
Pubchem CID	188966
ChEBI ID	16174
KEGG ID	C00206
HMDB ID	HMDB0001508
Spectral data for dADP standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
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 dADP

Rxn ID	KEGG Reaction	Enzyme
R01137	ATP + dADP <=> ADP + dATP	ATP:dADP phosphotransferase
R01138	dATP + Pyruvate <=> dADP + Phosphoenolpyruvate	dATP:pyruvate 2-O-phosphotransferase
R01547	ATP + dAMP <=> ADP + dADP	ATP:dAMP phosphotransferase
R02017	dADP + Thioredoxin disulfide + H2O <=> Thioredoxin + ADP	2'-Deoxyadenosine 5'-diphosphate:oxidized-thioredoxin 2'-oxidoreductase

Table of KEGG human pathways containing dADP

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	4