LMST03020328
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.3620    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    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
    8.4751    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    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
    8.4751   11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   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
   10.1866   12.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   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
   11.0425   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   10.7031    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
   11.0425   13.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   14.4181    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
   13.6098   14.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4655   13.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   14.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4655   12.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425   14.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   14.1798    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
   10.2178    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   13.4300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1157   15.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1038   15.2739    0.0000 O   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
  1 32  1  1  0  0  0
 25 33  1  0  0  0  0
 24 34  1  6  0  0  0
 24 35  1  1  0  0  0
M  END
> <LM_ID>
LMST03020328

> <COMMON_NAME>
(24R)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,24R)-25-fluoro-24-methyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,24-triol

> <FORMULA>
C28H45O3F

> <MASS>
448.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(24R)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol

> <INCHI_KEY>
BKASRXCHPNRLBG-JRKPWWIESA-N

> <INCHI>
InChI=1S/C28H45FO3/c1-18(13-15-28(6,32)26(3,4)29)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(30)17-25(31)19(21)2/h9-10,18,22-25,30-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC[C@](O)(C)C(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>
9547469

> <LIPIDBANK_ID>
VVD0405

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$