LMST03020111
  LIPID_MAPS_STRUCTURE_DATABASE

 34 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    8.4219    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   11.4866    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   12.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   12.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   12.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   11.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   11.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   12.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   12.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   13.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    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
   10.1031   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   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   14.9674    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
   12.8202   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148   14.4702    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
   14.6761   13.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   12.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5374   14.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5374   13.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   14.9674    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
  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
 24 27  2  0  0  0  0
 27 28  2  0  0  0  0
  1 29  1  1  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  6  0  0  0
M  END
> <LM_ID>
LMST03020111

> <COMMON_NAME>
(23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrovitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(1S,3R,23R)-9,10-seco-5,7,10(19),22,23-cholestapentaene-1,3,25-triol

> <FORMULA>
C27H40O3

> <MASS>
412.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(23R)-1alpha,25-dihydroxy-22,23,23,24-tetradehydrocholecalciferol

> <INCHI_KEY>
KMEXQTNJLXZADX-FLPZOPJHSA-N

> <INCHI>
InChI=1S/C27H40O3/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/h8,10-11,14,18,22-25,28-30H,2,7,9,12-13,15-17H2,1,3-5H3/b20-10+,21-11-/t6-,18+,22+,23+,24-,25-,27+/m0/s1

> <SMILES>
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C=[C@]=C([H])C(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>
9547358

> <LIPIDBANK_ID>
VVD0126

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
7781594

$$$$