LMST03020510
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    9.2750    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    9.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    9.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   10.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2750    7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   12.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   12.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   12.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   12.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    8.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   10.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   13.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   13.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    6.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293   14.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913   14.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   15.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   14.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139   14.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2759   15.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2759   16.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139   16.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   16.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1378   14.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1378   13.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9995   15.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9995   14.1760    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
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 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
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 17 23  1  0  0  0  0
  1 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 23 29  1  6  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
 31 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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M  END
> <LM_ID>
LMST03020510

> <COMMON_NAME>
1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-23-[3-(1-hydroxy-1-methylethyl)phenyl]-24-nor-9,10-seco-5,7,10(19)-cholatrien-22-yne-1,3-diol

> <FORMULA>
C32H42O3

> <MASS>
474.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorcholecalciferol

> <INCHI_KEY>
XNNCIMFABXVYGU-CHNBMPJASA-N

> <INCHI>
InChI=1S/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3/b24-13+,25-14-/t21-,27-,28-,29+,30+,32-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C#CC4C=CC=C(C(O)(C)C)C=4)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
191275

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547614

> <LIPIDBANK_ID>
VVD0600

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$