CDK     1028232201

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.1379   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -3.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -5.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5884   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  1  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
    3.5724    0.8250    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 C   0  0  2  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
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   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  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  2  0  0  0  0 
  3  7  2  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 16 13  1  0  0  0  0 
 15 17  1  0  0  0  0 
 18 16  1  0  0  0  0 
 16 19  1  1  0  0  0 
 20 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  1  0  0  0 
 21 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  1  0  0  0 
 25 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 14 16  1  0  0  0  0 
 18 17  1  1  0  0  0 
M  END
> <ID>
CHEBI:198219

> <NAME>
(17beta,20R,22E,24R)-1-methyl-19-norergosta-1,3,5,7,9,14,22-heptaene

> <STAR>
2

> <IUPAC_NAME>
(13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-1,13-dimethyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene

> <FORMULA>
C28H36

> <MASS>
372.596

> <MONOISOTOPIC_MASS>
372.28170

> <CHARGE>
0

> <SMILES>
C1=2C(C=CC3=C1CC[C@]4(C3=CC[C@@H]4[C@@H](/C=C/[C@H](C(C)C)C)C)C)=CC=CC2C

> <INCHI>
InChI=1S/C28H36/c1-18(2)19(3)10-11-20(4)25-14-15-26-23-13-12-22-9-7-8-21(5)27(22)24(23)16-17-28(25,26)6/h7-13,15,18-20,25H,14,16-17H2,1-6H3/b11-10+/t19-,20-,25-,28-/m1/s1

> <INCHIKEY>
FPQQKAKTGXPOSV-DYNHENLKSA-N

$$$$