RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137044
RefMet name	Samandarine
Systematic name	samandarine
Synonyms	PubChem Synonyms
Exact mass	305.235479 (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	C19H31NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55331 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13 -,14+,15+,16+,17+,18-,19+/m1/s1
InChIKey	HJCSQOSWSRPBOU-XTXNWKRWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5NC[C@@H]([C@]34C)O5)[C@@H]2C[C@@H](C1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Samandarine 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 Samandarine
External Links
Pubchem CID	9548773
ChEBI ID	36324
KEGG ID	C19950
EPA CompTox	DTXCID801332814
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)