RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0189047
RefMet name	Episteryl oleate
Systematic name	5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate
Synonyms	PubChem Synonyms
Exact mass	662.600181 (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	C46H78O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34814 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WXTXUXMQBSJEQW-PIJZSGCZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@H]23)C1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Distribution of Episteryl oleate 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 Episteryl oleate
External Links
Pubchem CID	25271605
LIPID MAPS	LMST01031008
ChEBI ID	52375
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)