LMST03020265
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0     0  0            999 V2000
    9.4453    6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    8.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    8.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    9.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120   10.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120   11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453    8.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922   12.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120   13.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   12.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   11.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   12.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   13.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   13.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864   14.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4583   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1940   14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1940   13.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0004   13.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   11.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577   13.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   15.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    8.4402    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
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 24 26  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
 19 20  1  6  0  0  0
  1 27  1  1  0  0  0
  3 28  1  6  0  0  0
 24 29  1  0  0  0  0
 14 30  1  6  0  0  0
 17 31  1  6  0  0  0
 19 32  1  1  0  0  0
  4 33  2  0  0  0  0
M  END
> <LM_ID>
LMST03020265

> <COMMON_NAME>
(5E)-1alpha,25-dihydroxyvitamin D3

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

> <FORMULA>
C27H44O3

> <MASS>
416.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5E)-1alpha,25-dihydroxycholecalciferol

> <INCHI_KEY>
GMRQFYUYWCNGIN-DRQJEBLXSA-N

> <INCHI>
InChI=1S/C27H44O3/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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283740

> <LIPIDBANK_ID>
VVD0292

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
6246662

$$$$