LMST04010339
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    8.3617    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    8.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611    7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    8.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    8.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611   10.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109   10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605   10.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   10.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605   11.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    9.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172   12.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701   12.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   11.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   12.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    6.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897   12.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1494   11.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    9.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404    8.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1605    8.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7254   11.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   12.7194    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
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  1  0  0  0
M  END
> <LM_ID>
LMST04010339

> <COMMON_NAME>
3beta,5alpha,6beta-Trihydroxycholanic Acid

> <SYSTEMATIC_NAME>
3beta,5alpha,6beta-Trihydroxycholan-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>
NMKAZCXSXYNCFW-DWQVTILUSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187658

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
19636

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5284086

> <LIPIDBANK_ID>
BBA0623

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
-

$$$$