RefMet Compound Details

RefMet IDRM0049428
MW structure68461 (View MW Metabolite Database details)
RefMet nameDarlingine
Systematic name(5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCc1c(C)oc2CC3CCC(c2c1=O)N3C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass219.125929 (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
FormulaC13H17NO2View other entries in RefMet with this formula
InChIInChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3
InChIKeyWBTZDCUVPGAROE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassCycloheptapyrans
Sub ClassCycloheptapyrans
Pubchem CID333105
ChEBI ID4326
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo