LMST03020322
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
    9.3611    6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    7.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    8.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    9.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   10.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611    7.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   12.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   12.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   12.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   10.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   13.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   13.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966   14.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521   13.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075   14.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   13.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   14.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   14.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870   13.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   13.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   15.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   14.6095    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
 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  2  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
 32 26  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020322

> <COMMON_NAME>
(22E)-1alpha,25-dihydroxy-22,23-didehydro-24a-homovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,22E)-(1S,3R)-24a-homo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

> <FORMULA>
C28H44O3

> <MASS>
428.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22E)-1alpha,25-dihydroxy-22,23-didehydro-24a-homocholecalciferol

> <INCHI_KEY>
JIAWPHRNMJWEAU-RZJOOAEZSA-N

> <INCHI>
InChI=1S/C28H44O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h6,9,11-12,19,23-26,29-31H,2,7-8,10,13-18H2,1,3-5H3/b9-6+,21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/CCC(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>
9547466

> <LIPIDBANK_ID>
VVD0391

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3829179

$$$$