LMST03020028
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    9.2719    6.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    6.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    8.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    9.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407    9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   10.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   12.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   12.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   12.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   12.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   12.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    8.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   10.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   13.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   14.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   14.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   14.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5451   14.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4059   13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2668   14.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.3787    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
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  1 31  1  1  0  0  0
M  END
> <LM_ID>
LMST03020028

> <COMMON_NAME>
1alpha,25-dihydroxy-26,27-dinorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C25H40O3

> <MASS>
388.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-26,27-dinorcholecalciferol

> <INCHI_KEY>
FTJKPFGKYIIGLG-COOBJOAZSA-N

> <INCHI>
InChI=1S/C25H40O3/c1-17(7-4-5-14-26)22-11-12-23-19(8-6-13-25(22,23)3)9-10-20-15-21(27)16-24(28)18(20)2/h9-10,17,21-24,26-28H,2,4-8,11-16H2,1,3H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCCO)([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>
9547288

> <LIPIDBANK_ID>
VVD0029

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3477545

$$$$