Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38295
Common Name:	IDP
Systematic Name:	[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	428.0134 (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:	C10H14N4O11P2
InChIKey:	JPXZQMKKFWMMGK-VTHZCTBJSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside diphosphates [C0001618]
SMILES:	C([C@@H]1[C@H]([C@H](C(n2cnc3c2[nH]cnc3=O)O1)O)O)OP(=O)(O)OP(=O)(O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135450593
CHEBI ID:	17808
HMDB ID:	HMDB0003335
KEGG ID:	C00104
Chemspider ID:	559208
METLIN ID:	6892
MetaCyc ID:	IDP
Plant Metabolite Hub(Pmhub):	MS000010037

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	292.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	228.62 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	14
logP:	0.36
Molar Refractivity:	84.63
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