ChEBI
  Marvin  09130511002D          

  9  9  0  0  0  0            999 V2000
    6.0862   -4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -3.1302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6682   -3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <ID>
CHEBI:18395

> <NAME>
2-dehydropantolactone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11562; CHEBI:4552; CHEBI:19546

> <SYNONYM>
Dihydro-4,4-dimethyl-2,3-Furandione; 2-Dehydropantoyl lactone; 2-dehydropantolactone; 2-Dehydropantolactone

> <IUPAC_NAME>
4,4-dimethyl-4,5-dihydrofuran-2,3-dione

> <FORMULA>
C6H8O3

> <MASS>
128.12592

> <MONOISOTOPIC_MASS>
128.04734

> <CHARGE>
0

> <SMILES>
CC1(C)COC(=O)C1=O

> <INCHI>
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

> <INCHIKEY>
HRTOQFBQOFIFEE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13031-04-4

> <KEGG_COMPOUND_ACCESSION>
C01125

$$$$