LMST03020081
  LIPID_MAPS_STRUCTURE_DATABASE

 38 40  0     0  0            999 V2000
    9.2747    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    7.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    9.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434    9.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   10.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815   11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    7.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815   12.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   12.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   12.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   12.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669   12.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   13.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0304    8.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   10.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   13.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669   13.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   14.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669   14.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   13.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5523   14.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141   13.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2758   14.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141   12.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2758   13.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   13.9774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2758   15.4698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   14.9724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2758   12.4848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5524   12.4848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141   11.9872    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
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <LM_ID>
LMST03020081

> <COMMON_NAME>
(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,22E)-(3S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),22-cholestatetraene-3,25-diol

> <FORMULA>
C27H36O2F6

> <MASS>
506.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrocholecalciferol

> <INCHI_KEY>
JHSLRLZHUYHQDA-XOHKPJPJSA-N

> <INCHI>
InChI=1S/C27H36F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h4,6,9-10,18,21-23,34-35H,1,5,7-8,11-16H2,2-3H3/b6-4+,19-9+,20-10-/t18-,21+,22-,23+,24-/m1/s1

> <SMILES>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/CC(O)(C(F)(F)F)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>
9547332

> <LIPIDBANK_ID>
VVD0090

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$