Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3090
Common Name:	AT-Resolvin D4
Systematic Name:	4S,5,17R-trihydroxy-6E,8E,10E,13E,15Z,19Z-docosahexaenoic acid
Synonyms:	AT-RvD4 [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:	YKPLJNOOLKUEBS-ZLJGQJRBSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	CC/C=C\C[C@H](/C=C\C=C\C/C=C/C=C/C=C/C([C@H](CCC(=O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	53477505
LIPID MAPS ID:	LMFA04030007
MetaCyc ID:	CPD66-63

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