CDK     1030232201

 29 29  0  0  0  0  0  0  0  0999 V2000
   14.9869   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1664   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7539   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0894   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5492   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  1  0  0  0 
  7  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:211267

> <NAME>
(+)-myelochroic acid

> <STAR>
2

> <IUPAC_NAME>
(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid

> <FORMULA>
C23H38O6

> <MASS>
410.551

> <MONOISOTOPIC_MASS>
410.26684

> <CHARGE>
0

> <SMILES>
O=C1O[C@H](CCCCCCCCCCCCCCCOC(=O)C)[C@H](C1=C)C(=O)O

> <INCHI>
InChI=1S/C23H38O6/c1-18-21(22(25)26)20(29-23(18)27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-19(2)24/h20-21H,1,3-17H2,2H3,(H,25,26)/t20-,21+/m1/s1

> <INCHIKEY>
LQMFUZJZXHFRKV-RTWAWAEBSA-N

$$$$