ChEBI
  Marvin  10040710162D          

 10  9  0  0  0  0            999 V2000
    6.7436   -3.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -2.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493   -3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -3.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -4.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -3.2773    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7205   -2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  9  1  0  0  0  0
  6  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:17094

> <NAME>
2-dehydropantoic acid

> <DEFINITION>
An oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1071; CHEBI:19545

> <SYNONYM>
ketopantoic acid; 2-Dehydropantoate

> <IUPAC_NAME>
4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

> <FORMULA>
C6H10O4

> <MASS>
146.14120

> <MONOISOTOPIC_MASS>
146.05791

> <CHARGE>
0

> <SMILES>
CC(C)(CO)C(=O)C(O)=O

> <INCHI>
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

> <INCHIKEY>
PKVVTUWHANFMQC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2242422

> <REAXYS_REGISTRY_NUMBER>
2242422

> <KEGG_COMPOUND_ACCESSION>
C00966

> <KNAPSACK_ACCESSION>
C00007477

> <PDBECHEM_ACCESSION>
KPL

> <PUBMED_CITATION>
234966

$$$$