Marvin  03281114202D          

 32 35  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    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
   -0.2739   -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
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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  0  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
    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
   -0.9884   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  2  0  0  0  0
  6 29  1  0  0  0  0
  6 11  1  1  0  0  0
  6  1  1  0  0  0  0
 10 27  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4  5  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
  2  1  1  0  0  0  0
 31  3  1  0  0  0  0
 31  2  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 24 27  1  0  0  0  0
 20 25  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  6  0  0  0
 25 26  2  0  0  0  0
 27 28  1  6  0  0  0
 29 30  1  6  0  0  0
 31 32  1  1  0  0  0
M  END
> <ID>
CHEBI:50586

> <NAME>
9xi-episterol

> <STAR>
3

> <SYNONYM>
Episterol

> <IUPAC_NAME>
5alpha,9xi-ergosta-7,24(28)-dien-3beta-ol

> <FORMULA>
C28H46O

> <MASS>
398.66420

> <MONOISOTOPIC_MASS>
398.35487

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2

> <INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1

> <INCHIKEY>
BTCAEOLDEYPGGE-LPWCLQGBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4540494

> <CAS_REGISTRY_NUMBER>
474-68-0

> <KEGG_COMPOUND_ACCESSION>
C15777

> <KNAPSACK_ACCESSION>
C00007272

$$$$