Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1914
Common Name:	Majusculoic acid
Systematic Name:	4S,5S-methylene-11-bromo-8E,10E-tetradecadienoic acid
RefMet Name:	Majusculoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.0881 (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:	C15H23BrO2
InChIKey:	XSRLEFWNCQOETJ-SULJWLEGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Carbocyclic fatty acids [FA0114]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC/C(=C/C=C/CC[C@H]1C[C@@H]1CCC(=O)O)/Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11602110
LIPID MAPS ID:	LMFA01140024
NP-MRD ID(NMR):	NP0028112
Marine Natural Products DB:	CMNPD14788

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