196915
  CDK     0602212312

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.0954    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3 12  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 16  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 14  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:175443

> <NAME>
Cohumulone

> <STAR>
2

> <IUPAC_NAME>
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

> <FORMULA>
C20H28O5

> <MASS>
348.439

> <MONOISOTOPIC_MASS>
348.19367

> <CHARGE>
0

> <SMILES>
OC1(C(O)=C(C(O)=C(C1=O)C(=O)C(C)C)CC=C(C)C)CC=C(C)C

> <INCHI>
InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3

> <INCHIKEY>
DRSITEVYZGOOQG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
142628-20-4

> <CHEMIDPLUS>
142628-20-4

$$$$