LMST03020043
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.3593    6.8721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    9.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    9.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   10.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733   11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733   12.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   12.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   12.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930   11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930   12.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0381   12.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   13.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   10.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879   13.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0381   13.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930   14.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0381   14.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   14.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   13.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6027   14.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4576   13.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3125   14.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4576   12.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3125   13.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3786    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
 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
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  4 31  2  0  0  0  0
  3 32  1  6  0  0  0
M  END
> <LM_ID>
LMST03020043

> <COMMON_NAME>
(5Z)-1,25-dihydroxy-3-thiavitamin D3

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

> <FORMULA>
C26H42O2S

> <MASS>
418.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5Z)-1,25-dihydroxy-3-thiacholecalciferol

> <INCHI_KEY>
PPIYXHMVYOAFHJ-KEUUECTCSA-N

> <INCHI>
InChI=1S/C26H42O2S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-29-17-24(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-/m1/s1

> <SMILES>
S1C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C(=C)[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547302

> <LIPIDBANK_ID>
VVD0045

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
9366500

$$$$