6440895
  CDK     0411221632

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.2169   -1.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4985    1.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882    2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -0.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3919   -0.9106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8004   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3919   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3577    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9411    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7276    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1 13  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3 13  2  0  0  0  0 
  4 23  1  0  0  0  0 
  5 23  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  1  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  1  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:191049

> <NAME>
Hymeglusin

> <STAR>
2

> <IUPAC_NAME>
(2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid

> <FORMULA>
C18H28O5

> <MASS>
324.417

> <MONOISOTOPIC_MASS>
324.19367

> <CHARGE>
0

> <SMILES>
O1[C@@H]([C@H](C1=O)CO)CCCC[C@H](C/C(/C)=C/C(/C)=C/C(O)=O)C

> <INCHI>
InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1

> <INCHIKEY>
ODCZJZWSXPVLAW-KXCGKLMDSA-N

> <CAS_REGISTRY_NUMBER>
29066-42-0

> <CHEMIDPLUS>
29066-42-0

$$$$