131751071
  CDK     0602212313

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0372   -0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -0.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034   -3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5711    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  9  1  0  0  0  0 
  3 12  1  0  0  0  0 
  3 24  1  0  0  0  0 
  4 17  1  0  0  0  0 
  5 19  2  0  0  0  0 
  6 24  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 17  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 23  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:175944

> <NAME>
MAB 4

> <STAR>
2

> <IUPAC_NAME>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-propyl-8,9-dihydrouro[2,3-h]chromen-2-one

> <FORMULA>
C22H28O6

> <MASS>
388.460

> <MONOISOTOPIC_MASS>
388.18859

> <CHARGE>
0

> <SMILES>
O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3CCC)C(=O)C(CC)C)C(O)(C)C

> <INCHI>
InChI=1S/C22H28O6/c1-6-8-12-9-15(23)28-20-13-10-14(22(4,5)26)27-21(13)17(19(25)16(12)20)18(24)11(3)7-2/h9,11,14,25-26H,6-8,10H2,1-5H3

> <INCHIKEY>
KTJYLXIAFCVVBF-UHFFFAOYSA-N

$$$$