LMST04010273
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.5434    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    9.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    7.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095   10.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393    9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3691   10.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    9.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    5.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3691   10.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9988    9.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    7.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    6.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    6.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895    9.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797   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
  6 25  1  6  0  0  0
 12 26  1  6  0  0  0
  3 27  2  0  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>
LMST04010273

> <COMMON_NAME>


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

> <FORMULA>
C24H38O5

> <MASS>
406.27

> <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>
WWDPYQCHZOEWDH-XXKSDHTBSA-N

> <INCHI>
InChI=1S/C24H38O5/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/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,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])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:2;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5284026

> <LIPIDBANK_ID>
BBA0273

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$