Marvin  09110813272D          

 32 35  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
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    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
 18 19  1  0  0  0  0
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 19 10  1  0  0  0  0
 18 16  1  0  0  0  0
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 14  9  1  0  0  0  0
 14  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16  7  1  0  0  0  0
  8  5  1  0  0  0  0
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  8  1  1  0  0  0  0
 12 31  1  0  0  0  0
  9 10  1  0  0  0  0
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  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
 16 17  1  1  0  0  0
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 28 27  1  6  0  0  0
 29 30  1  6  0  0  0
 31 32  1  6  0  0  0
M  END
> <ID>
CHEBI:35512

> <NAME>
ergostane

> <STAR>
3

> <IUPAC_NAME>
ergostane

> <FORMULA>
C28H50

> <MASS>
386.69660

> <MONOISOTOPIC_MASS>
386.39125

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHIKEY>
WAAWMJYYKITCGF-ADGVWNIHSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01040001

$$$$