RefMet Compound Details

MW structure52920 (View MW Metabolite Database details)
RefMet nameAconitine
Systematic name20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
SMILESCCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)C14)([C@H]([C@
@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
  Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass645.314911 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC34H47NO11View other entries in RefMet with this formula
InChIInChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38
)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32
-,33+,34-/m1/s1
InChIKeyXFSBVAOIAHNAPC-XTHSEXKGSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Pubchem CID245005
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo