RefMet Compound Details

MW structure70191 (View MW Metabolite Database details)
RefMet nameCassaidine
Systematic name2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
SMILESC[C@H]1/C(=C/C(=O)OCCN(C)C)/CC[C@H]2C1[C@H](C[C@H]1C(C)(C)[C@H](CC[C@]21C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass407.303559 (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
FormulaC24H41NO4View other entries in RefMet with this formula
InChIInChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,
7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22?,24+/m0/s1
InChIKeyJKPVSFQJGXEMSU-NWGQXYKJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Pubchem CID118701500
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo