Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3048
Common Name:	(+/-)-20-HDoHE
Systematic Name:	(+/-)-20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
RefMet Name:	20-HDoHE
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	YUZXOJOCNGKDNI-LFVREGEGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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:	16061143
LIPID MAPS ID:	LMFA04000033
CHEBI ID:	72615
HMDB ID:	HMDB0060048
Plant Metabolite Hub(Pmhub):	MS000008759

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