131751114
  CDK     0409211651

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.3679   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 10  2  0  0  0  0 
  3 13  1  0  0  0  0 
  4 13  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:168964

> <NAME>
5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid

> <STAR>
2

> <IUPAC_NAME>
5-(2-methylpropyl)-2-oxooxolane-3-carboxylic acid

> <FORMULA>
C9H14O4

> <MASS>
186.207

> <MONOISOTOPIC_MASS>
186.08921

> <CHARGE>
0

> <SMILES>
O1C(CC(C1=O)C(O)=O)CC(C)C

> <INCHI>
InChI=1S/C9H14O4/c1-5(2)3-6-4-7(8(10)11)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11)

> <INCHIKEY>
ODKYFEYTVOPOOV-UHFFFAOYSA-N

$$$$