LMST03020170
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.4395    6.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    6.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375    8.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062   11.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    8.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884   12.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062   13.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   12.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593   12.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416   13.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   13.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443    8.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416   14.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787   14.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758   14.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7100   14.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442   14.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   14.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9124   14.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782   13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443    6.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9830   13.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   11.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0465   13.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416   15.0643    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  2  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
 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
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
 25 30  1  0  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03020170

> <COMMON_NAME>
1alpha,25-dihydroxy-9,11-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-9,11-didehydrocholecalciferol

> <INCHI_KEY>
JGAZABUQVPTSTD-NKMMMXOESA-N

> <INCHI>
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h7,9-11,18,22-25,28-30H,2,6,8,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283695

> <LIPIDBANK_ID>
VVD0188

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$