LMST03020103
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    9.2731    6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    7.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804    9.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    9.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   10.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2731    7.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   12.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   12.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   12.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   11.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   12.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   12.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   13.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    8.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    6.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   10.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7199   13.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   13.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   14.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   14.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   14.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870   13.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483   14.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4095   13.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2709   14.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    6.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483   15.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2709   13.4756    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
 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
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  1 31  1  1  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <LM_ID>
LMST03020103

> <COMMON_NAME>
1alpha-hydroxy-24-oxo-26,27-cyclovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R)-1,3-dihydroxy-26,27-cyclo-9,10-seco-5,7,10(19)-cholestatrien-24-one

> <FORMULA>
C27H40O3

> <MASS>
412.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
1alpha-hydroxy-24-oxo-26,27-cyclocholecalciferol; MC1080

> <INCHI_KEY>
HQKYZTGFOOKQAV-HQKKLWNISA-N

> <INCHI>
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-24,26,28,30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(=O)C4CC4)([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>
9547352

> <LIPIDBANK_ID>
VVD0118

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606; 32630

> <CITATION>
8106449; 8106449

$$$$