RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018452
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	278.151810 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C16H22O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28293 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H22O4/c1-9-5-6-10(8-20-4)13-11(9)7-12(16(2,3)19)14(17)15(13)18/h5-6,12,14,17,19H,7-8H2,1-4H3/t12-,14+/m0/s1
InChIKey	GRTATZFIZSZURL-GXTWGEPZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1ccc(COC)c2c1C[C@@H]([C@H](C2=O)O)C(C)(C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Emmotin A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Emmotin A
External Links
Pubchem CID	42608142
LIPID MAPS	LMPR0103200001
ChEBI ID	166674
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)