RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020384
RefMet name	Otonecine
Systematic name	(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
Synonyms	PubChem Synonyms
Exact mass	185.105194 (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	C9H15NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70405 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1
InChIKey	GRAGROPQORVALZ-VKWJFSHESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CC=C(CO)C(=O)[C@@H](CC1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Amines
Sub Class	Tertiary amines
Distribution of Otonecine 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 Otonecine
External Links
Pubchem CID	5281740
ChEBI ID	7804
KEGG ID	C10356
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)