11022681
  CDK     0602212312

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2155   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470   -0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3 17  1  0  0  0  0 
  3 19  1  0  0  0  0 
  4 14  1  0  0  0  0 
  5 18  2  0  0  0  0 
  6 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:174776

> <NAME>
(S)-Angelicain

> <STAR>
2

> <IUPAC_NAME>
4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-5-one

> <FORMULA>
C15H16O6

> <MASS>
292.287

> <MONOISOTOPIC_MASS>
292.09469

> <CHARGE>
0

> <SMILES>
O1C(C(O)(C)C)CC2=C1C=C3OC(=CC(=O)C3=C2O)CO

> <INCHI>
InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3

> <INCHIKEY>
FHCHSXPHLRBEBR-UHFFFAOYSA-N

$$$$