Mrv0541 01161413322D          

 25 27  0  0  0  0            999 V2000
    4.1090   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363   -2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -3.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   -2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8617   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   -2.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 12 13  2  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  8 10  1  0  0  0  0
  5  4  2  0  0  0  0
 11 16  1  0  0  0  0
  6  7  1  0  0  0  0
 13 17  1  0  0  0  0
  7  8  2  0  0  0  0
  1 18  1  0  0  0  0
  8  9  1  0  0  0  0
  3 19  1  0  0  0  0
  9  5  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
  2 21  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <ID>
CHEBI:69098

> <NAME>
licocoumarone

> <DEFINITION>
A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis.

> <STAR>
3

> <SYNONYM>
2-(2',4'-dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran

> <IUPAC_NAME>
4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

> <FORMULA>
C20H20O5

> <MASS>
340.36980

> <MONOISOTOPIC_MASS>
340.13107

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3

> <INCHIKEY>
CNPMAFLUEHEXRE-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
4821696

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12160045

> <PUBMED_CITATION>
10993226; 12392103; 1913999; 1941536; 20724155; 22074222; 2632045

$$$$