RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118064
RefMet name	Megastachine
Systematic name	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
Synonyms	PubChem Synonyms
Exact mass	331.214744 (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	C20H29NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69335 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11 -,12-,13-,14+,16+,17?,18?,20-/m1/s1
InChIKey	PONWUQDRLFXKSM-NHAMHJSFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@H]2C3C([C@H]4CCCN5CCC[C@]24C5=C1)[C@H]([C@@H](C)O)C(=O)O3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azaspirodecanes
Sub Class	Azaspirodecanes
Distribution of Megastachine 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 Megastachine
External Links
Pubchem CID	118701392
ChEBI ID	6721
KEGG ID	C09888
EPA CompTox	DTXCID00964330
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)