LMST03020591
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0     0  0            999 V2000
   11.5407    6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    8.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    9.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595   11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5407    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595   12.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   12.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   12.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607   11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607   12.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104   12.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   10.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9561   13.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104   13.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    6.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   13.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3602   14.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   13.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   13.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961   13.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   13.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   12.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   13.0842    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
 14 18  1  6  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 10 22  2  0  0  0  0
  3 23  1  6  0  0  0
  1 24  1  1  0  0  0
 13 25  1  1  0  0  0
 20 26  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  3  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020591

> <COMMON_NAME>
1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

> <FORMULA>
C28H42O4

> <MASS>
442.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorcholecalciferol

> <INCHI_KEY>
JZBYHWKQWSLBDQ-NBCLANQFSA-N

> <INCHI>
InChI=1S/C28H42O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6,8,11-12,14-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547686

> <LIPIDBANK_ID>
VVD0693

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$