LMST03020678
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.2666    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    6.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    7.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    8.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    8.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   10.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   10.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970    9.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824    9.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   10.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   11.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   11.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   11.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0544   11.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0544   10.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    8.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   10.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   12.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   12.1015    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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  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
 24 26  1  0  0  0  0
  5 27  2  0  0  0  0
  2 28  1  6  0  0  0
 10 29  1  6  0  0  0
 17 30  1  6  0  0  0
 20 31  1  6  0  0  0
 19 32  1  1  0  0  0
M  END
> <LM_ID>
LMST03020678

> <COMMON_NAME>
22-Hydroxyvitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,22-triol

> <FORMULA>
C27H44O2

> <MASS>
400.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OCHNORYGWPYCAK-ROIDTVJZSA-N

> <INCHI>
InChI=1S/C27H44O2/c1-18(2)8-15-26(29)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-9-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,27+/m0/s1

> <SMILES>
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)[C@H](O)CCC(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
156181

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
24779649

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$