LMST04010076
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.9033    7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    6.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    6.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    6.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    8.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383    8.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383    7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060    7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060    8.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383    8.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222    9.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    9.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    9.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7032    9.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    5.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    9.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7032   10.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    9.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    7.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    6.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383    6.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3298    8.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8222   10.0599    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
  2 25  1  1  0  0  0
  3 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>
LMST04010076

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
2beta,3alpha,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>
JVRPXPQFLWKXPC-WLZJUEHXSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(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])CC[C@]2([H])C[C@H](O)[C@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283862

> <LIPIDBANK_ID>
BBA0076

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$