LMST03020159
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.4493    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403    8.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    9.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   10.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   11.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4493    8.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   12.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   13.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   12.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   12.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578   13.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   13.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    8.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578   14.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   14.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7313   14.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2048   14.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9418   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2048   13.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    6.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   15.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   11.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655   13.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578   15.0954    0.0000 H   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
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  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
 20 21  1  6  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
 22 30  2  0  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03020159

> <COMMON_NAME>
1alpha-hydroxy-22-oxovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-22-oxocholecalciferol

> <INCHI_KEY>
DXWGTJMCYINGNZ-IQSZEILRSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-17(2)8-13-25(29)19(4)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)18(21)3/h9-10,17,19,22-24,26,28,30H,3,6-8,11-16H2,1-2,4-5H3/b20-9+,21-10-/t19-,22+,23+,24-,26-,27+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
137134

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283687

> <LIPIDBANK_ID>
VVD0177

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$