Mrv0541 01091511452D          

  9  9  0  0  0  0            999 V2000
    3.9421   -5.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -4.8768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5287   -4.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0719   -4.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -4.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -5.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -5.2830    0.0000 C   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
  2  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  2  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  1  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <ID>
CHEBI:84216

> <NAME>
(2R,3S)-2-methyl-3-propyloxirane

> <DEFINITION>
An  epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SYNONYM>
cis-2-methyl-3-propyl-oxirane

> <IUPAC_NAME>
(2R,3S)-2-methyl-3-propyloxirane

> <FORMULA>
C6H12O

> <MASS>
100.15890

> <MONOISOTOPIC_MASS>
100.08882

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O/c1-3-4-6-5(2)7-6/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1

> <INCHIKEY>
LIESJAYIOKBLIL-RITPCOANSA-N

> <REAXYS_REGISTRY_NUMBER>
1280150

> <PUBMED_CITATION>
25518943

$$$$