RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020401
RefMet name	Lentiginosine
Systematic name	(1S,2S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
Synonyms	PubChem Synonyms
Exact mass	157.110279 (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	C8H15NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69392 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6?,7-,8-/m0/s1
InChIKey	SQECYPINZNWUTE-ALKRTJFJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CCN2C[C@@H]([C@H](C2C1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Indolizidine alkaloids
Distribution of Lentiginosine 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 Lentiginosine
External Links
Pubchem CID	118701408
ChEBI ID	6409
KEGG ID	C10155
EPA CompTox	DTXCID40214740
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)