Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3031
Common Name:	Resolvin D2
Systematic Name:	7S,16R,17S-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoic acid
RefMet Name:	Resolvin D2
Synonyms:	[PubChem Synonyms]
Exact Mass:	376.2250 (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:	C22H32O5
InChIKey:	IKFAUGXNBOBQDM-XFMPMKITSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
Massbank MS spectra:	View MS spectra
SMILES:	CC/C=CC[C@@H]([C@@H](/C=C/C=C/C=CC=C[C@H](C/C=CCCC(=O)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:	11383310
LIPID MAPS ID:	LMFA04030001
CHEBI ID:	81565
HMDB ID:	HMDB0002294
KEGG ID:	C18179
MetaCyc ID:	CPD66-65
Plant Metabolite Hub(Pmhub):	MS000014739

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