RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139065
RefMet name	Ajaconine
Systematic name	7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol
Synonyms	PubChem Synonyms
Exact mass	359.246044 (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	C22H33NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52941 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2, 2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1
InChIKey	RLXRCZIALRMBJR-VRMMQTGXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1[C@H]2CC[C@]3([C@@H](C2)[C@]24CCC[C@@]5(C)CN(CCO)C4O[C@@H]3C[C@@H]25)[C@@H]1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Ajaconine 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 Ajaconine
External Links
Pubchem CID	441706
ChEBI ID	2523
KEGG ID	C08656
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)