Ketcher 06121511482D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   19.4556  -12.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3281  -11.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5998  -11.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6600  -13.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0710  -12.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3322  -10.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6039  -10.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6536  -13.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0730  -12.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4723  -10.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2005  -10.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397  -10.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8756  -11.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2339  -13.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6532  -12.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8756  -10.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2317  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115  -10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1432  -11.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8119  -14.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2791  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4149  -11.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2791  -13.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  6 12  2  0     0  0
  7 13  1  0     0  0
  8 14  2  0     0  0
  9 15  1  0     0  0
 10 16  2  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 21 23  2  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
  5  9  2  0     0  0
  7 11  1  0     0  0
 14 17  1  0     0  0
 16 19  1  0     0  0
M  END
> <ID>
CHEBI:8616

> <NAME>
psoralidin

> <DEFINITION>
A member of the class of  coumestans that is  coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively.

> <STAR>
3

> <SYNONYM>
3,9-Dihydroxy-2-prenylcoumestan

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

> <FORMULA>
C20H16O5

> <MASS>
336.33800

> <MONOISOTOPIC_MASS>
336.09977

> <CHARGE>
0

> <SMILES>
CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O

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

> <INCHIKEY>
YABIJLLNNFURIJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
18642-23-4

> <REAXYS_REGISTRY_NUMBER>
320069

> <CHEMIDPLUS>
18642-23-4

> <KEGG_COMPOUND_ACCESSION>
C10523

> <KNAPSACK_ACCESSION>
C00002566

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12090007

> <WIKIPEDIA_ACCESSION>
Psoralidin

> <PUBMED_CITATION>
24507928; 25216634

$$$$