RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029760
RefMet name	Phlegmarine
Systematic name	(4aR,5S,7R,8aR)-7-methyl-5-[[(2S)-2-piperidyl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
Synonyms	PubChem Synonyms
Exact mass	250.240899 (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	C16H30N2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69336 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15?,16-/m1/s1
InChIKey	HLJWSLBSLJLQBA-RAYWJXSESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)C2CCCN[C@@H]2C1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinoline alkaloids
Distribution of Phlegmarine 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 Phlegmarine
External Links
Pubchem CID	118701393
ChEBI ID	8109
KEGG ID	C09892
EPA CompTox	DTXCID60964331
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)