LMST03020160
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    9.3612    6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    7.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    8.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    9.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302    9.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   10.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    7.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   13.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   10.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913   13.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6076   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   13.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3185   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   12.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   14.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0871   14.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   14.9094    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
 24 33  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <LM_ID>
LMST03020160

> <COMMON_NAME>
24,25-epoxy-1alpha-hydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-24,25-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
24,25-epoxy-1alpha-hydroxycholecalciferol

> <INCHI_KEY>
KKTRVVGATGKEFQ-QPGHTDHKSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC4OC4(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>
9547391

> <LIPIDBANK_ID>
VVD0178

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
8539786

$$$$