LMST03020441
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
   10.4001    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135    8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135    9.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691    9.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   10.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245   13.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245   10.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8305   13.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7911   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6466   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3575   14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021   12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   14.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1260   14.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    7.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    6.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  6  0  0  0
  1 30  1  1  0  0  0
  4 31  1  1  0  0  0
  4 32  1  6  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020441

> <COMMON_NAME>
toxisterol3 B1

> <SYSTEMATIC_NAME>
(5E,7E)-(3S,10R)-10-ethoxy-9,10-seco-5,7-cholestadien-3-ol

> <FORMULA>
C29H50O2

> <MASS>
430.38

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5E)-(10R)-10-ethoxy-10,19-dihydrovitamin D3; (5E)-(10R)-10-ethoxy-10,19-dihydrocholecalciferol

> <INCHI_KEY>
XLEDFPGAWKXGKL-HADSMPNGSA-N

> <INCHI>
InChI=1S/C29H50O2/c1-7-31-29(6)19-17-25(30)20-24(29)14-13-23-12-9-18-28(5)26(15-16-27(23)28)22(4)11-8-10-21(2)3/h13-14,21-22,25-27,30H,7-12,15-20H2,1-6H3/b23-13+,24-14+/t22-,25+,26-,27+,28-,29-/m1/s1

> <SMILES>
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]3(C)CCC\2)/[C@](C)(OCC)CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547547

> <LIPIDBANK_ID>
VVD0531

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$