Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74830
Common Name:	Mirex
Systematic Name:	1,1a,2,2,3,3a,4,5,5,5a,5b,6-Dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta(cd)pentalene
RefMet Name:	Mirex
Synonyms:	Dodecachloropentacyclodecane; Perchloropentacyclodecane [PubChem Synonyms]
Exact Mass:	539.6262 (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:	C10Cl12
InChIKey:	GVYLCNUFSHDAAW-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C10 isoprenoids
SMILES:	C12(C3(C4(C5(C(C1(C4(Cl)Cl)Cl)(C2(C(C35Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16945
CHEBI ID:	34852
HMDB ID:	HMDB0059573
EPA CompTox DB:	DTXCID10895
Plant Metabolite Hub(Pmhub):	MS000023562

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