LMST03020027
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0     0  0            999 V2000
    9.2720    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    8.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    9.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407    9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   10.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   12.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   12.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   12.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   12.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   12.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269    8.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   10.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   13.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   14.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625   14.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   14.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5450   14.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   12.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5450   13.4722    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
 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
 10 19  2  0  0  0  0
  3 20  1  6  0  0  0
 14 21  1  6  0  0  0
 17 22  1  6  0  0  0
 17 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  1  0  0  0
 23 26  1  6  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
  1 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <LM_ID>
LMST03020027

> <COMMON_NAME>
1alpha,25-dihydroxy-23,24-dinorvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

> <FORMULA>
C25H40O3

> <MASS>
388.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha,25-dihydroxy-23,24-dinorcholecalciferol

> <INCHI_KEY>
RLSMOAYWQBGQRJ-ZXJYBIJOSA-N

> <INCHI>
InChI=1S/C25H40O3/c1-16(15-24(3,4)28)21-10-11-22-18(7-6-12-25(21,22)5)8-9-19-13-20(26)14-23(27)17(19)2/h8-9,16,20-23,26-28H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,25-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC(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>
9547287

> <LIPIDBANK_ID>
VVD0028

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3477545

$$$$