LMST03020135
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    8.6883    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    7.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   10.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883    7.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   12.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   13.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   10.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   13.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678   13.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2229   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0781   13.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7884   13.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6437   14.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7884   12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678   14.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138   14.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434    8.3895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434    7.4020    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
 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
  4 30  2  0  0  0  0
  1 31  1  1  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020135

> <COMMON_NAME>
(5Z)-4,4-difluorovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-4,4-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>
(5Z)-4,4-difluorocholecalciferol

> <INCHI_KEY>
AIWQAWSDAARVAO-KIPRZFIRSA-N

> <INCHI>
InChI=1S/C27H42F2O/c1-18(2)8-6-9-19(3)22-14-15-24-21(10-7-17-26(22,24)5)12-13-23-20(4)11-16-25(30)27(23,28)29/h12-13,18-19,22,24-25,30H,4,6-11,14-17H2,1-3,5H3/b21-12+,23-13-/t19-,22-,24+,25+,26-/m1/s1

> <SMILES>
[C@@H]1(O)C(F)(F)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(C)C)([H])[C@@]3(C)CCC\2)/C(=C)CC1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547380

> <LIPIDBANK_ID>
VVD0153

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$