Mrv0541 03311515322D          

 14 15  0  0  0  0            999 V2000
    1.4977    0.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2122    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    1.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2122    2.0409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4978    1.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7833    0.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556    0.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    2.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  6  0  0  0
  5 14  1  6  0  0  0
M  END
> <ID>
CHEBI:85359

> <NAME>
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group (the 1R,2S,5R,6S stereoisomer).

> <STAR>
3

> <IUPAC_NAME>
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoic acid

> <FORMULA>
C9H12O5

> <MASS>
200.18860

> <MONOISOTOPIC_MASS>
200.06847

> <CHARGE>
0

> <SMILES>
O[C@@H]1CC[C@@H](CC(=O)C(O)=O)[C@H]2O[C@@H]12

> <INCHI>
InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/t4-,5+,7+,8-/m0/s1

> <INCHIKEY>
GDGJNVNXUIMBFT-LAHCRNKXSA-N

> <METACYC_ACCESSION>
CPD-17536

> <PUBMED_CITATION>
23317005

$$$$