LMST03020048
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    9.2720    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    8.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407    9.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    7.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   12.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   12.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   12.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   12.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9626   12.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   12.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    8.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   10.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   13.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9626   13.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   14.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   13.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5451   14.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4060   13.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2668   14.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4060   12.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2668   13.1723    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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  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
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  1  0  0  0
 27 31  1  0  0  0  0
M  END
> <LM_ID>
LMST03020048

> <COMMON_NAME>
1alpha,25-dihydroxy-21-norvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-21-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C26H42O3

> <MASS>
402.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-21-norcholecalciferol

> <INCHI_KEY>
AUXHOSNBFNGFED-BQXVGYHGSA-N

> <INCHI>
InChI=1S/C26H42O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](CCCCC(O)(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>
9547307

> <LIPIDBANK_ID>
VVD0050

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
1319286

$$$$