Marvin  06060611492D          

 30 33  0  0  1  0            999 V2000
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   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9884   -1.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    2.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7976    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 10  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16  7  2  0  0  0  0
  8  5  1  0  0  0  0
  8 13  1  1  0  0  0
  8  1  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  6  0  0  0
 17 20  1  6  0  0  0
 18 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 27 29  1  0  0  0  0
 23 28  1  0  0  0  0
 25 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 26  1  6  0  0  0
 29 30  1  6  0  0  0
M  END
> <ID>
CHEBI:23178

> <NAME>
cholest-7-ene

> <STAR>
3

> <IUPAC_NAME>
cholest-7-ene

> <FORMULA>
C27H46

> <MASS>
370.65414

> <MONOISOTOPIC_MASS>
370.35995

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI>
InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1

> <INCHIKEY>
APXXTQNUGVCUBV-WUHSCZTQSA-N

$$$$