LMST04010082
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.9048    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    9.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    7.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411    9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4709   10.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006    9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304   10.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    9.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    5.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3601    9.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    7.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    6.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537    6.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509    9.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411   10.5184    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  1  0  0  0
  6 26  1  6  0  0  0
 12 27  1  6  0  0  0
  5 28  1  1  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 14 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  1  0  0  0
M  END
> <LM_ID>
LMST04010082

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3beta,6alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

> <FORMULA>
C24H40O5

> <MASS>
408.29

> <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>
GCAHOAMXTYBLNZ-GSQHVTSPSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283867

> <LIPIDBANK_ID>
BBA0082

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$