RefMet Compound Details

MW structure28567 (View MW Metabolite Database details)
RefMet nameGibberellin A51-catabolite
Systematic name(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)C[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass330.146725 (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
FormulaC19H22O5View other entries in RefMet with this formula
InChIInChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22
)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1
InChIKeyJBJGOHHQQSPYTO-BLMVKCSQSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Pubchem CID443447
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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