Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37051
Common Name:	Adenosine 3',5'-diphosphate
Systematic Name:	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid
RefMet Name:	Adenosine 3',5'-diphosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	427.0294 (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:	C10H15N5O10P2
InChIKey:	WHTCPDAXWFLDIH-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside 3',5'-bisphosphates [C0002209]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)OP(=O)(O)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:	159296
CHEBI ID:	17985
HMDB ID:	HMDB0000061
KEGG ID:	C00054
Chemspider ID:	140102
MetaCyc ID:	3-5-ADP
NP-MRD ID(NMR):	NP0000323
Plant Metabolite Hub(Pmhub):	MS000013583

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	294.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	234.67 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	14
logP:	0.08
Molar Refractivity:	86.04
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