LMST04010486
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.5295   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874   -9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874  -10.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295  -10.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715  -10.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136  -10.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558  -10.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136   -7.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2977   -7.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2977   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819   -7.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398   -6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2977   -6.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398   -6.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9935   -5.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7473   -6.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5009   -5.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136  -10.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715  -10.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5009   -4.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2544   -6.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -8.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -9.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2977   -9.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499   -6.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398   -5.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475   -7.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475  -10.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815  -10.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -9.1355    0.0000 O   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
  5 26  1  1  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
 11 34  1  6     0  0
 25 35  1  0     0  0
 35 36  1  0     0  0
 35 37  2  0     0  0
M  END
> <LM_ID>
LMST04010486

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha-Acetoxy-11alpha-hydroxy-5beta-cholan-24-oic Acid

> <FORMULA>
C26H42O5

> <MASS>
434.30

> <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>
RDDSVVJZRDEJPB-UYXZXUCWSA-N

> <INCHI>
InChI=1S/C26H42O5/c1-15(5-10-23(29)30)20-8-9-21-19-7-6-17-13-18(31-16(2)27)11-12-25(17,3)24(19)22(28)14-26(20,21)4/h15,17-22,24,28H,5-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])[C@H](O)C[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](OC(=O)C)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:2;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
40380

> <CITATION>
42906741

$$$$