Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3063
Common Name:	Maresin 1
Systematic Name:	7S,14S-dihydroxy-4Z,8E,10E,12E,16Z,19Z-docosahexaenoic acid
RefMet Name:	Maresin-1
Synonyms:	[PubChem Synonyms]
Exact Mass:	360.2301 (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:	C22H32O4
InChIKey:	HLHYXXBCQOUTGK-KGYDJRPRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=C\C/C=C\C[C@@H](/C=C/C=C/C=C/[C@H](C/C=C\CCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607314
LIPID MAPS ID:	LMFA04050003
HMDB ID:	HMDB0254335

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