LMST03020528
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    9.5197    6.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434    6.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434    7.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    8.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887    9.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887   10.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   11.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197    7.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   12.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887   12.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   12.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   11.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596   11.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596   12.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026   12.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   13.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   10.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541   13.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026   13.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596   14.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9166   13.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7735   14.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6305   13.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4875   14.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6305   12.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026   14.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   14.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3767    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766    6.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4875   13.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   13.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   13.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   12.4505    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
 10 30  2  0  0  0  0
  3 31  1  6  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
M  END
> <LM_ID>
LMST03020528

> <COMMON_NAME>
1alpha,25-dihydroxy-11alpha-phenylvitamin D3

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

> <FORMULA>
C33H48O3

> <MASS>
492.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-11alpha-phenylcholecalciferol

> <INCHI_KEY>
QSGFVSHXPKNUJN-NAMJMXGFSA-N

> <INCHI>
InChI=1S/C33H48O3/c1-22(10-9-17-32(3,4)36)29-15-16-30-26(14-13-25-19-28(34)20-31(35)23(25)2)18-27(21-33(29,30)5)24-11-7-6-8-12-24/h6-8,11-14,22,27-31,34-36H,2,9-10,15-21H2,1,3-5H3/b25-13-,26-14+/t22-,27+,28-,29-,30+,31+,33-/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](C3C=CC=CC=3)C\2)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547632

> <LIPIDBANK_ID>
VVD0618

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
1310680

$$$$