LMST03030004
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  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    6.8988    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    8.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    8.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   10.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   10.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   10.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    9.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    9.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   10.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   11.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6270   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420   11.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7721   11.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0571   10.4532    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
    8.4088    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   11.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    8.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819   11.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420   12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   12.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   10.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969   12.1012    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  6  0  0  0
  5 26  2  0  0  0  0
 11 27  1  1  0  0  0
 10 28  1  6  0  0  0
 18 29  1  6  0  0  0
 21 30  1  6  0  0  0
 19 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03030004

> <COMMON_NAME>
22-Hydroxy Vitamin D4

> <SYSTEMATIC_NAME>
(3S,24R)-9,10-seco-5Z,7E,10(19)-ergostatrien-3,24-diol

> <FORMULA>
C28H46O2

> <MASS>
414.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D4 and derivatives [ST0303]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XSQPEDUIZLIJNM-WNDUGIHJSA-N

> <INCHI>
InChI=1S/C28H46O2/c1-18(2)20(4)16-27(30)21(5)25-13-14-26-22(8-7-15-28(25,26)6)10-11-23-17-24(29)12-9-19(23)3/h10-11,18,20-21,24-27,29-30H,3,7-9,12-17H2,1-2,4-6H3/b22-10+,23-11-/t20-,21-,24-,25+,26-,27+,28+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
156182

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
24779654

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$