LMST03020142
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.3621    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    9.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   13.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   10.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931   13.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427   13.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7542   13.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   13.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427   14.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   14.1799    0.0000 C   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
   10.2177    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215   13.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    8.3908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    7.4027    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
  3 30  1  6  0  0  0
 10 31  2  0  0  0  0
 25 32  1  0  0  0  0
  1 33  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
> <LM_ID>
LMST03020142

> <COMMON_NAME>
4,4-difluoro-1alpha,25-dihydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5E,7E)-(1S,3S)-4,4-difluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C27H42O3F2

> <MASS>
452.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4,4-difluoro-1alpha,25-dihydroxycholecalciferol

> <INCHI_KEY>
GCODTJZESMVHBK-RHDZNSGOSA-N

> <INCHI>
InChI=1S/C27H42F2O3/c1-17(8-6-14-25(3,4)32)20-12-13-22-19(9-7-15-26(20,22)5)10-11-21-18(2)23(30)16-24(31)27(21,28)29/h10-11,17,20,22-24,30-32H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,24+,26-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547387

> <LIPIDBANK_ID>
VVD0160

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
11963993

$$$$