RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138999
RefMet name	Cerulenin
Systematic name	(2R,3S)-3-(nona-4,7-dienoyl)oxirane-2-carboxamide
Synonyms	PubChem Synonyms
Exact mass	223.120844 (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	C12H17NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43276 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
InChIKey	GVEZIHKRYBHEFX-ZIMISOLQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C/C/C=C/CCC(=O)C1C(C(=O)N)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Epoxides
Sub Class	Epoxides
Distribution of Cerulenin 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 Cerulenin
External Links
Pubchem CID	5282054
LIPID MAPS	LMFA08010013
ChEBI ID	171741
KEGG ID	C12058
HMDB ID	HMDB0015168
Chemspider ID	4445281
MetaCyc ID	CPD-6901
EPA CompTox	DTXCID30810033
Spectral data for Cerulenin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)