Mid0075: CHEBI:68981


Name
CHEBI:68981
IUPAC Name
(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E)-5,7,9-trimethyl-2-oxoundeca-3,5-dienyl]-8H-isochromen-6-one
Molecular Formula
C31H42O6
Molecular Weight
510.7
Exact Mass
510.2981391
SMILES
CCC(C)CC(C)C=C(C)C=CC(=O)CC1C2=COC(=CC2=CC(=O)C1(C)O)C3C(CC(CC3=O)O)C
InChIKey
PZWVXQVKPAZYRZ-GIIUFEGQSA-N
InChI
InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18?,20?,21-,24+,26-,30+,31+/m0/s1
Other Databases Link
CID_56833383
Structure
Classification
Alcohols
Crops containing this metabolite
soy
astragalus
Related MS2T Accessions