Ketcher 04141612392D 1   1.00000     0.00000     0

 13 13  0     1  0            999 V2000
   18.6226   -3.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7565   -3.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905   -3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8904   -4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7565   -5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885   -3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7567   -2.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564   -6.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885   -5.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3903   -5.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3904   -3.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  1  7  1  1     0  0
  2  8  2  0     0  0
  5  9  1  6     0  0
  6 10  1  1     0  0
  4 11  1  6     0  0
  4 12  1  1     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:131717

> <NAME>
2-epi-valiolone

> <DEFINITION>
A cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S).

> <STAR>
3

> <SYNONYM>
2-epi-valiolone

> <IUPAC_NAME>
(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone

> <FORMULA>
C7H12O6

> <MASS>
192.167

> <MONOISOTOPIC_MASS>
192.06339

> <CHARGE>
0

> <SMILES>
[C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O

> <INCHI>
InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1

> <INCHIKEY>
JCZFNXYQGNLHDQ-JWXFUTCRSA-N

> <REAXYS_REGISTRY_NUMBER>
22886667

> <METACYC_ACCESSION>
CPD-18780

> <PUBMED_CITATION>
22741921

$$$$