LMST03020243
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0     0  0            999 V2000
    9.4438    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387    8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    8.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   10.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   11.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   11.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    8.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   12.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   13.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3295   12.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3295   11.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1680   11.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1680   12.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489   13.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3295   13.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498    8.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489   14.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845   14.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841   14.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7194   14.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4548   14.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   14.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9255   14.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   13.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841   15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3295   11.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0549   13.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489   15.0781    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  1  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
  3 28  1  6  0  0  0
 22 29  1  1  0  0  0
 14 30  1  6  0  0  0
 17 31  1  6  0  0  0
 20 32  1  1  0  0  0
M  END
> <LM_ID>
LMST03020243

> <COMMON_NAME>
(22S)-22-hydroxyvitamin D3

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

> <FORMULA>
C27H44O2

> <MASS>
400.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22S)-22-hydroxycholecalciferol

> <INCHI_KEY>
OCHNORYGWPYCAK-NIRSYVJSSA-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>
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)[C@@H](O)CCC(C)C)/C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
191262

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283728

> <LIPIDBANK_ID>
VVD0270

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
3041108

$$$$