RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0032913
RefMet name	ADP
Systematic name	[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	427.029421 (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	C10H15N5O10P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37737 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,2 1,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey	XTWYTFMLZFPYCI-KQYNXXCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNDP
Distribution of ADP 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 ADP
External Links
Pubchem CID	6022
ChEBI ID	16761
KEGG ID	C00008
HMDB ID	HMDB0001341
Chemspider ID	5800
MetaCyc ID	ADP
Spectral data for ADP 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 ADP

Rxn ID	KEGG Reaction	Enzyme
R00086	ATP + H2O <=> ADP + Orthophosphate	ATP phosphohydrolase
R00122	ADP + H2O <=> AMP + Orthophosphate	ADP phosphohydrolase
R00124	ATP + ADP <=> ADP + ATP	ATP:ADP phosphatransferase
R00127	ATP + AMP <=> 2 ADP	ATP:AMP phosphotransferase
R00187	P1,P3-Bis(5'-adenosyl) triphosphate + H2O <=> ADP + AMP	P1,P3-bis(5'-adenosyl)-triphosphate adenylohydrolase
R00200	ATP + Pyruvate <=> ADP + Phosphoenolpyruvate	ATP:pyruvate 2-O-phosphotransferase
R00331	ATP + NDP <=> ADP + Nucleoside triphosphate	ATP:nucleoside-diphosphate phosphotransferase
R00333	Nucleoside triphosphate + AMP <=> NDP + ADP	nucleoside-triphosphate:AMP phosphotransferase
R02017	dADP + Thioredoxin disulfide + H2O <=> Thioredoxin + ADP	2'-Deoxyadenosine 5'-diphosphate:oxidized-thioredoxin 2'-oxidoreductase

Table of KEGG human pathways containing ADP

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	9
hsa01100	Metabolic pathways	1
hsa00010	Glycolysis / Gluconeogenesis	1
hsa01230	Biosynthesis of amino acids	1
hsa01232	Nucleotide metabolism	1
hsa01240	Biosynthesis of cofactors	1
hsa01200	Carbon metabolism	1