LMST03020136
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.3602    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    7.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   10.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    7.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843   10.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897   13.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   13.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   14.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   14.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    6.3785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3156   13.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154    8.3893    0.0000 C   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
 14 19  1  6  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  6  0  0  0
  1 30  1  1  0  0  0
  3 31  1  6  0  0  0
 25 32  1  0  0  0  0
 10 33  2  0  0  0  0
M  END
> <LM_ID>
LMST03020136

> <COMMON_NAME>
1alpha,25-difluorovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-1,25-difluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol

> <FORMULA>
C27H42OF2

> <MASS>
420.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-difluorocholecalciferol

> <INCHI_KEY>
ZCOQGKODTOOFPT-NKMMMXOESA-N

> <INCHI>
InChI=1S/C27H42F2O/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(30)17-25(28)19(21)2/h10-11,18,22-25,30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <SMILES>
[C@@H]1(F)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(F)(C)C)([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>
9547381

> <LIPIDBANK_ID>
VVD0154

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
6271060

$$$$