14237687
  CDK     0602212312

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.0170   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -1.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9235    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9235    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 19  1  0  0  0  0 
  2 13  1  0  0  0  0 
  3 14  1  0  0  0  0 
  4 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 13  2  0  0  0  0 
  6 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8 20  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 15  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 21  1  0  0  0  0 
 12 18  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 17 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 21 24  2  0  0  0  0 
 22 26  2  0  0  0  0 
 23 25  2  0  0  0  0 
 24 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:174998

> <NAME>
Albafuran B

> <STAR>
2

> <IUPAC_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol

> <FORMULA>
C24H26O4

> <MASS>
378.468

> <MONOISOTOPIC_MASS>
378.18311

> <CHARGE>
0

> <SMILES>
O1C(C2=CC(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)=CC3=C1C=C(O)C=C3

> <INCHI>
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+

> <INCHIKEY>
ODASNNUHHLRPEL-FRKPEAEDSA-N

$$$$