LMST04010415
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.8963    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    6.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    5.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    5.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    6.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    6.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    8.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0254    8.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0254    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    8.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0254    8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    7.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    9.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    9.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    9.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296    5.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    8.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    9.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853   10.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    9.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    7.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    6.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0254    6.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144    8.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   10.0508    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  7  1  0  0  0  0
  7  8  1  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
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 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  1  1  0  0  0
 20 21  1  6  0  0  0
  3 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 12 28  2  0  0  0  0
  5 29  1  1  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 14 34  1  6  0  0  0
 17 35  1  6  0  0  0
 20 36  1  1  0  0  0
M  END
> <LM_ID>
LMST04010415

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid

> <FORMULA>
C24H38O6

> <MASS>
422.27

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C24 bile acids, alcohols, and derivatives [ST0401]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DUHZPNGFRJKFOH-DCZNNHDUSA-N

> <INCHI>
InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,21+,23+,24-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])[C@H](O)C(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
179324

> <ABBREVIATION>
ST 24:2;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5284158

> <LIPIDBANK_ID>
BBA0699

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$