LMST03020473
  LIPID_MAPS_STRUCTURE_DATABASE

 37 39  0     0  0            999 V2000
    9.3637    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    7.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    8.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    9.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327    9.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   10.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637    7.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327   12.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   12.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   12.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   13.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   10.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964   13.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   13.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9016   14.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7580   13.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142   14.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4705   13.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3269   14.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453   14.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   14.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    8.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1831   13.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1831   12.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394   14.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394   13.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8956   13.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394   12.4460    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  6  0  0  0
 21 28  1  1  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
 36 34  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020473

> <COMMON_NAME>
1alpha,25-dihydroxy-26,27-dimethyl-24a,24b-dihomo-22-oxa-20-epivitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,20R)-26,27-dimethyl-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol

> <FORMULA>
C30H50O4

> <MASS>
474.37

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-26,27-dimethyl-24a,24b-dihomo-22-oxa-20-epicholecalciferol

> <INCHI_KEY>
VUSJKSYHVIPASH-SIDJMYRPSA-N

> <INCHI>
InChI=1S/C30H50O4/c1-6-30(33,7-2)17-8-9-18-34-22(4)26-14-15-27-23(11-10-16-29(26,27)5)12-13-24-19-25(31)20-28(32)21(24)3/h12-13,22,25-28,31-33H,3,6-11,14-20H2,1-2,4-5H3/b23-12+,24-13-/t22-,25-,26-,27+,28+,29-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])OCCCCC(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>
9547578

> <LIPIDBANK_ID>
VVD0563

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
1656990

$$$$