Marvin  01190713572D          

 33 36  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
   -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  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  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  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   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  2  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
   -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
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7 12  1  1  0  0  0
  7  1  1  0  0  0  0
 11 30  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  2  1  1  0  0  0  0
 32  3  1  0  0  0  0
 32  2  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  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 30  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
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
M  END
> <ID>
CHEBI:28623

> <NAME>
campesterol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3342; CHEBI:22994

> <SYNONYM>
campesterol; Campesterol; (24R)ergost-5-en-3beta-ol

> <IUPAC_NAME>
campest-5-en-3beta-ol

> <FORMULA>
C28H48O

> <MASS>
400.68012

> <MONOISOTOPIC_MASS>
400.37052

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C

> <INCHI>
InChI=1S/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHIKEY>
SGNBVLSWZMBQTH-PODYLUTMSA-N

> <CAS_REGISTRY_NUMBER>
474-62-4

> <KEGG_COMPOUND_ACCESSION>
C01789

> <KNAPSACK_ACCESSION>
C00003647

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01030097

$$$$