LMST03020155
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    9.4279    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339    8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    8.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   10.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   11.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279    8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085   12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   11.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293    8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630   14.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4155   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   14.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8776   14.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   13.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9478   13.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085   10.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   15.0270    0.0000 H   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  2  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 20 21  1  6  0  0  0
  3 28  1  6  0  0  0
 25 29  1  0  0  0  0
 14 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <LM_ID>
LMST03020155

> <COMMON_NAME>
25-hydroxy-16,17-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-9,10-seco-5,7,10(19),16-cholestatetraene-3,25-diol

> <FORMULA>
C27H42O2

> <MASS>
398.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
25-hydroxy-16,17-didehydrocholecalciferol

> <INCHI_KEY>
KUUGNMDWOAKHHG-JQJQXOMGSA-N

> <INCHI>
InChI=1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC=C([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
183005

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283683

> <LIPIDBANK_ID>
VVD0173

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$