Marvin  08211312212D          

 14 14  0  0  0  0            999 V2000
   -2.6267   -6.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -5.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -7.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -7.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -8.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -6.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -5.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  4  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  4  6  1  0  0  0  0
  2 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:68286

> <NAME>
microdiplactone

> <DEFINITION>
An  oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species.

> <STAR>
3

> <IUPAC_NAME>
3,4-dipropyl-1,4-oxazepan-7-one

> <FORMULA>
C11H21NO2

> <MASS>
199.28990

> <MONOISOTOPIC_MASS>
199.15723

> <CHARGE>
0

> <SMILES>
CCCC1COC(=O)CCN1CCC

> <INCHI>
InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3

> <INCHIKEY>
RAKAYJBOINMECV-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
21389525

> <PUBMED_CITATION>
21244021

$$$$