42607541
  CDK     1203211124

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.2467   -1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4039   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 16  2  0  0  0  0 
  4 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7  8  2  0  0  0  0 
  7 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
 17 23  2  0  0  0  0 
 18 25  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 22  1  0  0  0  0 
 19 24  1  0  0  0  0 
 21 22  2  0  0  0  0 
 23 26  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  END
> <ID>
CHEBI:187700

> <NAME>
Paratocarpin B

> <STAR>
2

> <IUPAC_NAME>
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

> <FORMULA>
C25H26O4

> <MASS>
390.479

> <MONOISOTOPIC_MASS>
390.18311

> <CHARGE>
0

> <SMILES>
O1C(C=CC2=C1C=CC(=C2O)C(=O)/C=C/C3=CC(CC=C(C)C)=C(O)C=C3)(C)C

> <INCHI>
InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+

> <INCHIKEY>
WRNYEZGVIHDIGH-YRNVUSSQSA-N

> <CAS_REGISTRY_NUMBER>
161099-57-6

> <CHEMIDPLUS>
161099-57-6

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12120091

$$$$