Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28293
Common Name:	Emmotin A
Systematic Name:	(2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)-8-(methoxymethyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one
RefMet Name:	Emmotin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.1518 (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:	C16H22O4
InChIKey:	GRTATZFIZSZURL-GXTWGEPZSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Emmotin sesquiterpenoids [LMPR010320]
SMILES:	Cc1ccc(COC)c2c1C[C@@H]([C@H](C2=O)O)C(C)(C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608142
LIPID MAPS ID:	LMPR0103200001
Plant Metabolite Hub(Pmhub):	MS000075857

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