RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050619
RefMet name	beta-Obscurine
Systematic name	(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one
Synonyms	PubChem Synonyms
Exact mass	272.188863 (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	C17H24N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53534 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+ ,13-,17-/m1/s1
InChIKey	SIQKNJDHWYZFFT-IPJQOSJUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@H]2Cc3c(ccc(=O)[nH]3)[C@@]3(C1)[C@@H]2CCCN3C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenanthrolines
Sub Class	Phenanthrolines
Distribution of beta-Obscurine 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 beta-Obscurine
External Links
Pubchem CID	5460546
ChEBI ID	10435
KEGG ID	C09890
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)