LMST03020049
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    8.9316    6.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    6.8741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    7.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    9.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   10.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316    7.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   12.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586   12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586   11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4750   11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4750   12.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   12.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586   13.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    8.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586   10.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3694   13.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   13.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4750   14.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168   14.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   14.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332   13.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1914   14.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493   13.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076   14.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493   12.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076   13.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    6.3787    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
 14 20  1  6  0  0  0
 17 21  1  6  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  6  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  1  0  0  0
 28 32  1  0  0  0  0
  3 33  1  6  0  0  0
M  CHG  2   3   1  33  -1
M  END
> <LM_ID>
LMST03020049

> <COMMON_NAME>
1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide

> <SYSTEMATIC_NAME>
(5E,7E)-(1R,3R)-1,25-dihydroxy-9,10-seco-3-thia-5,7,10(19)-cholestatriene 3-oxide

> <FORMULA>
C26H42O3S

> <MASS>
434.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-3-deoxy-3-thiacholecalciferol 3-oxide

> <INCHI_KEY>
WOGXXUYWQKFSGA-WEDBJWJFSA-N

> <INCHI>
InChI=1S/C26H42O3S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-30(29)17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24+,26-,30-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44263349

> <LIPIDBANK_ID>
VVD0051

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
9366500

$$$$