CDK     1029232201

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.4303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  1  1  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  1  1  0  0  0 
  9 12  2  0  0  0  0 
 10 13  1  6  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 21 25  2  0  0  0  0 
 21 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 24 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
  7 10  1  0  0  0  0 
 13 15  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:202740

> <NAME>
Pinophilin B

> <STAR>
2

> <IUPAC_NAME>
[(7S,8S,8aS)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate

> <FORMULA>
C21H22O8

> <MASS>
402.399

> <MONOISOTOPIC_MASS>
402.13147

> <CHARGE>
0

> <SMILES>
O=C1C=C2C=C(OC[C@H]2[C@@H]([C@@]1(O)C)OC(=O)C3=C(O)C=C(O)C=C3C)/C=C/CO

> <INCHI>
InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-4,6-9,15,19,22-24,27H,5,10H2,1-2H3/b4-3+/t15-,19+,21-/m1/s1

> <INCHIKEY>
KKSKNERURMTALE-XWEVTOJWSA-N

$$$$