Mrv0541 11131310042D          

 27 29  0  0  0  0            999 V2000
   -1.2500   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -7.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -6.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -6.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -7.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -5.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -7.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2625   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  2  0  0  0  0
 18 16  2  0  0  0  0
 19 14  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
  2  5  1  0  0  0  0
 23 19  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <ID>
CHEBI:69087

> <NAME>
glycycoumarin

> <DEFINITION>
A member of the class of  coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3.  Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity.

> <STAR>
3

> <SYNONYM>
3-(2,4-dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one

> <IUPAC_NAME>
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

> <FORMULA>
C21H20O6

> <MASS>
368.37990

> <MONOISOTOPIC_MASS>
368.12599

> <CHARGE>
0

> <SMILES>
COc1c(CC=C(C)C)c(O)cc2oc(=O)c(cc12)-c1ccc(O)cc1O

> <INCHI>
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHIKEY>
NZYSZZDSYIBYLC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94805-82-0

> <REAXYS_REGISTRY_NUMBER>
5632912

> <CHEMIDPLUS>
94805-82-0

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12160018

> <PUBMED_CITATION>
12808302; 16387459; 20724155; 22074222; 23164761; 23790887

$$$$