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C6H9O4
APtclcactv08032318052D 0   0.00000     0.00000
 
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
  6  9  2  0  0  0  0
  1  7  1  0  0  0  0
  8 11  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  CHG  1  10  -1
M  END
$$$$

MOL SMILES InChIKey

Compound Description

A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid.

Identification

IUPAC Names

4-hydroxy-3,3-dimethyl-2-oxobutanoate

Molecular Formula

C6H9O4

Mass

145.13326

Monoisotopic Mass

145.05063

Charge

-1

InChI

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

InChIKey

PKVVTUWHANFMQC-UHFFFAOYSA-M

SMILES

CC(C)(CO)C(=O)C([O-])=O

Synonyms

2-dehydropantoate

2-Dehydropantoate

Species

saccharomyces cerevisiae

NCBI:txid4932 24678285

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MTBLC11561: 2-dehydropantoate

A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid.

Identification

Species

Europe PubMed Central results

Connect to another EMBL location

MTBLC11561: 2-dehydropantoate

A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid.

Identification

Species

Europe PubMed Central results