LMST03020504
  LIPID_MAPS_STRUCTURE_DATABASE

 38 40  0     0  0            999 V2000
    9.3643    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    8.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   10.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   12.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0464   12.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   13.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898   10.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976   13.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0464   13.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7594   13.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6159   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4725   13.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0464   14.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911   14.1868    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
   10.2208    8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   13.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   12.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0420   14.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0421   13.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030   15.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985   13.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0421   12.4475    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  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
 21 27  1  1  0  0  0
 21 28  1  6  0  0  0
  3 29  1  6  0  0  0
 10 30  2  0  0  0  0
  1 31  1  1  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 22 36  1  1  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <LM_ID>
LMST03020504

> <COMMON_NAME>
(22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a,24b-dihomovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,22S)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,22,25-tetrol

> <FORMULA>
C31H52O4

> <MASS>
488.39

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a,24b-dihomocholecalciferol

> <INCHI_KEY>
HWBWUXXZEMEUDR-KWNKPGOASA-N

> <INCHI>
InChI=1S/C31H52O4/c1-6-31(35,7-2)18-9-8-12-28(33)22(4)26-15-16-27-23(11-10-17-30(26,27)5)13-14-24-19-25(32)20-29(34)21(24)3/h13-14,22,25-29,32-35H,3,6-12,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25+,26+,27-,28-,29-,30+/m0/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])[C@@H](O)CCCCC(O)(CC)CC)([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>
9547608

> <LIPIDBANK_ID>
VVD0594

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$