LMST03020688
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.6978   10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    8.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    8.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818    9.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    9.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9833    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   11.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   11.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9114   11.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   11.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3403   11.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   10.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9114   10.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    9.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4123    8.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    9.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4123   10.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4123    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 21  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 27 14  1  0  0  0  0
 13 15  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 21 17  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 27 28  1  1  0  0  0
M  END
> <LM_ID>
LMST03020688

> <COMMON_NAME>
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol

> <SYSTEMATIC_NAME>
(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol

> <FORMULA>
C24H36O2

> <MASS>
356.27

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol; 25,26,27-trinor-23-ene-1alpha(OH)D3; 25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3

> <INCHI_KEY>
DLAROWCGUOELFW-MSGYDIBBSA-N

> <INCHI>
InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1

> <SMILES>
C1CC/C(=C\C=C2\C[C@H](C[C@H](O)C\2=C)O)/[C@]2([H])CC[C@]([H])([C@@H](CC=C)C)[C@]21C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
47824

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
17756764

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$