ChEBI


  8  8  0  0  1  0  0  0  0  0  1 V2000
   12.7427   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7427   -8.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -6.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389   -8.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -4.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8946   -6.0293    0.0000 O   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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
M  END
> <ID>
CHEBI:16931

> <NAME>
trans-cyclohexane-1,2-diol

> <DEFINITION>
A cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10722; CHEBI:12872; CHEBI:27075

> <SYNONYM>
trans-Cyclohexane-1,2-diol; trans-cyclohexane-1,2-diol; trans-Cyclohexane-1,2-diol; trans-cyclohexane-1,2-diol; trans-1,2-Dihydroxycyclohexane; trans-1,2-Cyclohexanediol

> <IUPAC_NAME>
rel-(1R,2R)-cyclohexane-1,2-diol

> <FORMULA>
C6H12O2

> <MASS>
116.15828

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

> <SMILES>
O[C@@H]1CCCC[C@H]1O

> <INCHI>
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

> <INCHIKEY>
PFURGBBHAOXLIO-PHDIDXHHSA-N

> <CAS_REGISTRY_NUMBER>
1460-57-7

> <REAXYS_REGISTRY_NUMBER>
1901343

> <CHEMIDPLUS>
1460-57-7

> <KEGG_COMPOUND_ACCESSION>
C03739

> <METACYC_ACCESSION>
TRANS-CYCLOHEXANE-12-DIOL

> <PUBMED_CITATION>
1687017; 4655821; 9300909

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