LMST03010035
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    9.2812    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    9.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503    9.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   10.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   11.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   12.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   12.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   12.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   11.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8137   11.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8137   12.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   12.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   12.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   10.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7085   13.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8137   14.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224   14.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3769   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2314   14.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3769   12.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   14.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   13.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224   15.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    8.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    8.9420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    9.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    9.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    9.4354    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  2  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
 24 30  1  6  0  0  0
  1 31  1  1  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  6  1  0  0  0  0
  6 34  1  6  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <LM_ID>
LMST03010035

> <COMMON_NAME>
(6S)-vitamin D2 6,19-sulfur dioxide adduct

> <SYSTEMATIC_NAME>
(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol S,S-dioxide

> <FORMULA>
C28H44O3S

> <MASS>
460.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D2 and derivatives [ST0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(6S)-ergocalciferol 6,19-sulfur dioxide adduct

> <INCHI_KEY>
LYTLCKCMCADGOA-SFMWDCSLSA-N

> <INCHI>
InChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27-,28+/m0/s1

> <SMILES>
[C@@H]1(O)CC2[C@@]([H])(S(=O)(=O)CC=2CC1)/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]2(C)CCC/1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547238

> <LIPIDBANK_ID>
VVD0377

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$