LMST03020031
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.2729    6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    9.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    9.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416   10.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803   11.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803   12.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416   12.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027   12.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027   11.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253   11.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253   12.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   12.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027   13.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0280    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027   10.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   13.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   13.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8251   14.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   14.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036   14.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6862   13.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5475   14.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4087   13.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698   14.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9115   13.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9058   13.1107    0.0000 O   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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
  1 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <LM_ID>
LMST03020031

> <COMMON_NAME>
1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-24-methylsulfonyl-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

> <FORMULA>
C25H40O4S

> <MASS>
436.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorcholecalciferol

> <INCHI_KEY>
IRUYUHAKUCMYEC-COOBJOAZSA-N

> <INCHI>
InChI=1S/C25H40O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10-20-15-21(26)16-24(27)18(20)2/h9-10,17,21-24,26-27H,2,5-8,11-16H2,1,3-4H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCS(=O)(=O)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547291

> <LIPIDBANK_ID>
VVD0032

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$