LMST03020161
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    9.3613    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
    7.5881    6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    7.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    9.4762    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   10.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   11.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613    7.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   12.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   12.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   12.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   11.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   12.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413   12.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   13.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   10.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7915   13.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413   13.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522   13.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   13.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   12.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413   14.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0871   14.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   13.4278    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
 33 26  1  0  0  0  0
M  END
> <LM_ID>
LMST03020161

> <COMMON_NAME>
25,26-epoxy-1alpha-hydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-25,26-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>
25,26-epoxy-1alpha-hydroxycholecalciferol

> <INCHI_KEY>
YKKCSAPIQXPNAX-QRMWMMICSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-18(7-5-13-26(3)17-30-26)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(28)16-25(29)19(21)2/h9-10,18,22-25,28-29H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26?,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC4(OC4)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>
9547392

> <LIPIDBANK_ID>
VVD0179

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
8539786

$$$$