Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62684
Common Name:	8-oxo-dGTP
Systematic Name:	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)
Synonyms:	8-oxo-7,8-dihydro-2'-dGTP; 8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate; 8-oxodeoxyguanosine triphosphate [PubChem Synonyms]
Exact Mass:	522.9907 (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:	C10H16N5O14P3
InChIKey:	BUZOGVVQWCXXDP-VPENINKCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine deoxyribonucleotides
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside triphosphates
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1c2c(c(=O)[nH]c(N)n2)[nH]c1=O)O
Studies:	-

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External database links:

PubChem CID:	135398565
CHEBI ID:	63220
MetaCyc ID:	CPD0-1905
Plant Metabolite Hub(Pmhub):	MS000027568

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.