Ketcher 08031514342D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.0344   -5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -3.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4393   -3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7175   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1818   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4495   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7175   -1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -6.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -4.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
 16  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  6 15  1  1     0  0
  2  7  2  0     0  0
  7  6  1  0     0  0
  7 11  1  0     0  0
  6  8  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
  9 29  2  0     0  0
  8 10  1  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 17 12  1  0     0  0
 16 13  1  0     0  0
 14 13  1  0     0  0
 27 14  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 17 18  1  1     0  0
 19 20  1  0     0  0
 19 26  1  0     0  0
 25 20  1  0     0  0
 21 26  1  0     0  0
 23 21  1  0     0  0
 21 22  1  0     0  0
 25 24  1  6     0  0
 27 25  1  0     0  0
 27 28  1  6     0  0
  8 30  1  6     0  0
 16 31  1  6     0  0
M  END
> <ID>
CHEBI:87056

> <NAME>
5alpha-cholest-8-en-3-one

> <DEFINITION>
A cholestanoid that is 5α-cholest-8-ene substituted at position 3 by an oxo group.

> <STAR>
3

> <SYNONYM>
5alpha-cholesta-8-en-3-one; 5alpha-cholesta-8-en-3-one; 5alpha-cholest-8-en-3-one; 5-alpha-cholest-8-en-3-one

> <IUPAC_NAME>
(5alpha)-cholest-8-en-3-one

> <FORMULA>
C27H44O

> <MASS>
384.63770

> <MONOISOTOPIC_MASS>
384.33922

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3

> <INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

> <INCHIKEY>
RZSXSHNNQBIPTL-ZSBATXSLSA-N

> <REAXYS_REGISTRY_NUMBER>
3217974

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01010239

> <METACYC_ACCESSION>
CPD-8620

$$$$