Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1771
Common Name:	9,10,12,13-tetrabromo-stearic acid
Systematic Name:	9,10,12,13-tetrabromo-octadecanoic acid
RefMet Name:	9,10,12,13-Tetrabromo-stearic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	595.9136 (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:	C18H32Br4O2
InChIKey:	HTORNZPNCYXGMR-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Halogenated fatty acids [FA0109]
SMILES:	CCCCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	98942
LIPID MAPS ID:	LMFA01090085

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