RefMet Compound Details

MW structure28579 (View MW Metabolite Database details)
RefMet name2,3-Didehydrogibberellin A9
Systematic name(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC=C[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass314.151810 (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
FormulaC19H22O4View other entries in RefMet with this formula
InChIInChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21
)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
InChIKeyNJHXRWOUQCGQAV-YGNOGLJPSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Pubchem CID443459
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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