RefMet Compound Details

MW structure28700 (View MW Metabolite Database details)
RefMet nameOphiobolin A
Systematic name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESCC(=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H](C(=CC[C@@H]23)C=O)C(=O)C[C@@]4(C)O)O1)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass400.261360 (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
FormulaC25H36O4View other entries in RefMet with this formula
InChIInChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-
22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1
InChIKeyMWYYLZRWWNBROW-BDZRSQQBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC25 isoprenoids
Pubchem CID5281387
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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