Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1030
Common Name:	18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid
Systematic Name:	18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	350.0881 (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:	C18H23BrO2
InChIKey:	PKRHWWLSHFMWNA-JWAPFZNZSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	C(=C\C#CCCCCCC(=O)O)\CCCCC#C/C=C/Br
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	9543591
LIPID MAPS ID:	LMFA01030676

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