Marvin  03040909412D          

 18 20  0  0  0  0            999 V2000
    0.7169    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  4  8  1  0  0  0  0
  3  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  9  1  0  0  0  0
  2  6  1  0  0  0  0
  6  4  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:28853

> <NAME>
isopimpinellin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6040; CHEBI:23815

> <SYNONYM>
isopimpinellin; Isopimpinellin; 5,8-Dimethoxypsoralene; 5,8-Dimethoxypsoralen; 5,8-Dimethoxypsoralen

> <IUPAC_NAME>
4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

> <FORMULA>
C13H10O5

> <MASS>
246.21550

> <MONOISOTOPIC_MASS>
246.05282

> <CHARGE>
0

> <SMILES>
COc1c2ccoc2c(OC)c2oc(=O)ccc12

> <INCHI>
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

> <INCHIKEY>
DFMAXQKDIGCMTL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
262337

> <CAS_REGISTRY_NUMBER>
482-27-9

> <KNAPSACK_ACCESSION>
C00000583

> <LINCS_ACCESSION>
LSM-25618

$$$$