LMST03020394
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0     0  0            999 V2000
    9.3620    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    9.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   11.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   12.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867   10.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930   13.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   13.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   14.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4656   12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   14.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881   14.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176    8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2178    6.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3212   13.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   12.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   13.4299    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
 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  1  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
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  6  0  0  0
  3 30  1  6  0  0  0
 10 31  2  0  0  0  0
  1 32  1  1  0  0  0
 25 33  1  0  0  0  0
 11 34  1  6  0  0  0
 34 35  3  0  0  0  0
M  END
> <LM_ID>
LMST03020394

> <COMMON_NAME>
11alpha-ethynyl-1alpha,25-dihydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,11S)-11-ethynyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C29H44O3

> <MASS>
440.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
11alpha-ethynyl-1alpha,25-dihydroxycholecalciferol

> <INCHI_KEY>
LMGSSQQCVWGJKN-AOFGDPGASA-N

> <INCHI>
InChI=1S/C29H44O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h1,10-11,19,21,24-27,30-32H,3,8-9,12-18H2,2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547503

> <LIPIDBANK_ID>
VVD0478

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$