LMST03020225
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    8.7580    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    8.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091    8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091    9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   10.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   11.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    8.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   13.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6399   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6399   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554   13.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6399   13.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554   14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   14.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   14.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0201   14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7524   14.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4846   14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2170   14.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4846   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6399   11.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   13.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554   15.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135    6.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.4657    0.0000 C   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  2  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
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  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
 19 20  1  6  0  0  0
 14 27  1  6  0  0  0
 17 28  1  6  0  0  0
 19 29  1  1  0  0  0
  1 30  1  1  0  0  0
  4 31  1  0  0  0  0
M  END
> <LM_ID>
LMST03020225

> <COMMON_NAME>
(5E)-isovitamin D3

> <SYSTEMATIC_NAME>
(5E,7E)-(3S)-9,10-seco-1(10),5,7-cholestatrien-3-ol

> <FORMULA>
C27H44O

> <MASS>
384.34

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5E)-isocholecalciferol

> <INCHI_KEY>
LMBGVVOJTGHJNP-FVUVGDFOSA-N

> <INCHI>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h11-13,19,21,24-26,28H,6-10,14-18H2,1-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5314031

> <LIPIDBANK_ID>
VVD0244

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
5307139

$$$$