LMST03020175
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.3658    6.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    6.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    7.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   10.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   11.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658    7.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   12.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258   12.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258   11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400   11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400   12.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258   13.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258   11.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   13.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831   14.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400   14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8970   14.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540   14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6109   14.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680   14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6109   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831   15.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   14.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680   13.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    9.4075    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
  1  9  1  0  0  0  0
  5  9  2  0  0  0  0
  7 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 16 19  1  6  0  0  0
 16 20  1  0  0  0  0
 21 20  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
 24 26  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  6  0  0  0
  3 29  1  1  0  0  0
  9 30  1  0  0  0  0
  1 31  1  6  0  0  0
 24 32  1  0  0  0  0
  6 33  3  0  0  0  0
 33  5  1  0  0  0  0
M  END
> <LM_ID>
LMST03020175

> <COMMON_NAME>
1beta,25-dihydroxy-6,7-didehydro-3-epiprevitamin D3

> <SYSTEMATIC_NAME>
(1R,3S)-9,10-seco-5(10),8-cholestadien-6-yne-1,3,25-triol

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1beta,25-dihydroxy-6,7-didehydro-3-epiprecholecalciferol

> <INCHI_KEY>
MUNPHAOPJCWWOO-GGIXPFITSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9,18,22-25,28-30H,6-8,12-17H2,1-5H3/t18-,22+,23-,24+,25-,27-/m1/s1

> <SMILES>
[C@H]1(O)C(C)=C(C#CC2[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC=2)C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547395

> <LIPIDBANK_ID>
VVD0193

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$