LMST03020099
  LIPID_MAPS_STRUCTURE_DATABASE

 36 38  0     0  0            999 V2000
    9.2739    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881    7.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    9.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426   10.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   11.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2739    7.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   12.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426   12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   12.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   11.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   11.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   12.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657   12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   13.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    8.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   10.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7214   13.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657   13.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   14.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657   14.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   14.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887   13.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503   14.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119   13.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736   14.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119   12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736   13.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1350   13.9752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736   15.4674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1350   14.9700    0.0000 F   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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
  1 32  1  1  0  0  0
 29 33  1  1  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <LM_ID>
LMST03020099

> <COMMON_NAME>
(22E)-(25S)-26,26,26-trifluoro-1alpha,25-dihydroxy-22,23-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,22E)-(1S,3R,25S)-26,26,26-trifluoro-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

> <FORMULA>
C27H39O3F3

> <MASS>
468.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22E)-(25S)-26,26,26-trifluoro-1alpha,25-dihydroxy-22,23-didehydrocholecalciferol

> <INCHI_KEY>
UOZVIQWXUMJXHC-GIMXBCRESA-N

> <INCHI>
InChI=1S/C27H39F3O3/c1-17(7-5-14-26(4,33)27(28,29)30)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-21(31)16-24(32)18(20)2/h5,7,9-10,17,21-24,31-33H,2,6,8,11-16H2,1,3-4H3/b7-5+,19-9+,20-10-/t17-,21-,22-,23+,24+,25-,26+/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547348

> <LIPIDBANK_ID>
VVD0113

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
7781594

$$$$