Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	166875
Common Name:	Costatol
Systematic Name:	(2S,3E,6R,7Z)-1-bromo-4,6,8-trichloro-3,7-dimethylocta-3,7-dien-2-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	333.9294 (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:	C10H14BrCl3O
InChIKey:	SQYDBYIHOGYNDJ-PCKXRWOGSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Halohydrins
ClassyFire subclass:	Bromohydrins
SMILES:	C/C(=C/Cl)/[C@@H](C/C(=C(/C)[C@@H](CBr)O)/Cl)Cl
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties:

No data available

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