LMST03020167
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.4491    6.9116    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
    7.5402    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    8.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    8.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    9.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   10.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   11.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491    8.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   12.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366   12.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366   11.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   11.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1787   12.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366   13.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    8.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   14.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916   14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7313   14.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2047   14.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9416   14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2047   13.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7313   13.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366   11.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   13.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   15.0953    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  2  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
 23 30  1  1  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>
LMST03020167

> <COMMON_NAME>
(23S)-1alpha,23-dihydroxy-25,26-didehydrovitamin D3

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

> <FORMULA>
C27H42O3

> <MASS>
414.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(23S)-1alpha,23-dihydroxy-25,26-didehydrocholecalciferol

> <INCHI_KEY>
ACJNSKMSASXJHM-FHDFVMASSA-N

> <INCHI>
InChI=1S/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/b20-8+,21-9-/t18-,22-,23-,24-,25+,26+,27-/m1/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[C@H](O)CC(C)=C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283692

> <LIPIDBANK_ID>
VVD0185

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
-

$$$$