RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030046
RefMet name	Fabianine
Systematic name	2-[(5S,8R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol
Synonyms	PubChem Synonyms
Exact mass	219.162314 (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	C14H21NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69355 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12?/m0/s1
InChIKey	ZKWQRKACMGTYMH-QHGLUPRGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CCC(c2c1ccc(C)n2)C(C)(C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Hydroquinolines
Sub Class	Hydroquinolines
Distribution of Fabianine 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 Fabianine
External Links
Pubchem CID	118701400
ChEBI ID	4962
KEGG ID	C09949
EPA CompTox	DTXCID30964348
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)