LMST03020593
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
   12.2622    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806    8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806    9.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314    9.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   10.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   11.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   12.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   11.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7834   11.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7834   12.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9328   12.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   10.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6788   13.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9328   13.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7834   14.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129    8.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484    6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    6.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822   14.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2314   13.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3807   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4163   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833   13.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   13.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833   14.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   14.0700    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
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  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 14  1  0  0  0  0
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 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
 32 31  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <LM_ID>
LMST03020593

> <COMMON_NAME>
1alpha-hydroxy-18-(5-hydroxy-5-methyl-2-hexynyloxy)-23,24,25,26,27-pentanorvitamin D3

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

> <FORMULA>
C29H44O4

> <MASS>
456.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-18-(5-hydroxy-5-methyl-2-hexynyloxy)-23,24,25,26,27-pentanorcholecalciferol

> <INCHI_KEY>
VCLPJMLQLXISEJ-LTNBWTJJSA-N

> <INCHI>
InChI=1S/C29H44O4/c1-20(2)25-12-13-26-22(10-11-23-17-24(30)18-27(31)21(23)3)9-8-15-29(25,26)19-33-16-7-6-14-28(4,5)32/h10-11,20,24-27,30-32H,3,8-9,12-19H2,1-2,4-5H3/b22-10+,23-11-/t24-,25-,26+,27+,29+/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#CCC(O)(C)C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547688

> <LIPIDBANK_ID>
VVD0695

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$