Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62687
Common Name:	8-oxo-dGMP
Systematic Name:	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(dihydrogen phosphate)
Synonyms:	2'-deoxy-7,8-dihydro-8-oxo-5'-guanylic acid; 2'-deoxy-7,8-dihydro-8-oxoguanosine 5'-monophosphate; 8-OH-Dgmp; 8-hydroxydeoxyguanosine 5'-monophosphate; 8-oxo-2'-deoxyguanosine-5'-monophosphate [PubChem Synonyms]
Exact Mass:	363.0580 (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:	C10H14N5O8P
InChIKey:	AQIVLFLYHYFRKU-VPENINKCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside monophosphates [C0002141]
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)O)O[C@H]1n1c2c(c(=O)[nH]c(N)n2)[nH]c1=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135488904
CHEBI ID:	63223
MetaCyc ID:	CPD-12365
Plant Metabolite Hub(Pmhub):	MS000027569

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	257.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	207.85 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	10
logP:	0.44
Molar Refractivity:	79.24
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

Human Pathway links:

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