Ketcher 09261814132D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   10.6160  -11.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983  -12.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0173  -10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -6.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294   -9.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499   -7.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2376   -7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -4.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4481   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -8.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6552   -7.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8308   -8.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461   -6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -4.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4186   -9.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783   -4.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0461   -4.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539   -7.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  8  7  2  0     0  0
 10  1  1  0     0  0
 10  2  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 11  9  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 15 12  2  0     0  0
 16  9  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 12  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 19 17  2  0     0  0
 20 17  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 25 19  1  0     0  0
M  END
> <ID>
CHEBI:142265

> <NAME>
isosojagol

> <DEFINITION>
A member of the class of coumestans that is coumestrol with a prenyl substituent at position 10.

> <STAR>
3

> <SYNONYM>
3,9-dihydroxy-10-prenylcoumestan; 3,9-dihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one; 3,9-dihydroxy-10-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one

> <IUPAC_NAME>
3,9-dihydroxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one

> <FORMULA>
C20H16O5

> <MASS>
336.339

> <MONOISOTOPIC_MASS>
336.09977

> <CHARGE>
0

> <SMILES>
CC(C)=CCC1=C(C=CC=2C3=C(C=4C=CC(=CC4OC3=O)O)OC12)O

> <INCHI>
InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3

> <INCHIKEY>
MQKLGUOASGICKG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94390-15-5

> <REAXYS_REGISTRY_NUMBER>
6743158

> <CHEMIDPLUS>
94390-15-5

> <KNAPSACK_ACCESSION>
C00010050

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12090009

> <PUBMED_CITATION>
20337486; 28835349

$$$$