LMST03020445
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
   10.3834    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    7.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    9.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522   10.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   11.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834    7.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   12.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522   12.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   12.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   11.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275   11.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275   12.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690   12.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   12.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1362    8.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514    6.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   10.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690   13.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417    6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107   14.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523   14.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   15.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356   14.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   15.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   14.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   16.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   15.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   16.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   15.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275   14.1427    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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  2  0  0  0  0
  1 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020445

> <COMMON_NAME>
(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol

> <FORMULA>
C30H44O3

> <MASS>
452.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homocholecalciferol

> <INCHI_KEY>
LDBKLYNYGNTNPR-HLMJQHMXSA-N

> <INCHI>
InChI=1S/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,25,27-28,31-33H,4,6-7,9-10,12,15-20H2,1-3,5H3/b23-13+,24-14-,26-21-/t25-,27+,28+,29-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC/C(=C(\C)/C#CCCC(O)(CC)CC)/[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547551

> <LIPIDBANK_ID>
VVD0535

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$