Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2748
Common Name:	19-hydroxy-Resolvin E1
Systematic Name:	5S,12R,18S,19-tetrahydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
RefMet Name:	19-Hydroxy-Resolvin E1
Synonyms:	19-hydroxy-RvE1 [PubChem Synonyms]
Exact Mass:	366.2042 (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:	C20H30O6
InChIKey:	BSRCJEQUGISTPZ-ZSPCSQLQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
SMILES:	CC([C@@H](/C=C/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53477462
LIPID MAPS ID:	LMFA03140005
CHEBI ID:	165268

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.