RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200480
RefMet name	Ethylene brassylate
Systematic name	1,4-dioxacycloheptadecane-5,17-dione
Synonyms	PubChem Synonyms
Exact mass	270.183109 (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	C15H26O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49057 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XRHCAGNSDHCHFJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CCCCCC(=O)OCCOC(=O)CCCCC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Ethylene brassylate 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 Ethylene brassylate
External Links
Pubchem CID	61014
ChEBI ID	168721
HMDB ID	HMDB0040459
Chemspider ID	54974
EPA CompTox	DTXCID9024774
Spectral data for Ethylene brassylate standards
MassBank(EU)	View MS spectra