17950432
  CDK     0616232200

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5079   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 25  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 16  1  0  0  0  0 
  4 16  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 11  2  0  0  0  0 
  9 16  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:195312

> <NAME>
Amorfrutin A

> <STAR>
2

> <IUPAC_NAME>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid

> <FORMULA>
C21H24O4

> <MASS>
340.419

> <MONOISOTOPIC_MASS>
340.16746

> <CHARGE>
0

> <SMILES>
O(C1=C(C(O)=C(C(CCC2=CC=CC=C2)=C1)C(O)=O)CC=C(C)C)C

> <INCHI>
InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)

> <INCHIKEY>
CTNFTPUIYFUXBE-UHFFFAOYSA-N

$$$$