LMST04010300
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    8.3642    8.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    7.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    7.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    7.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   10.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    8.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    8.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202   10.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690   10.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202   11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258   11.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812   11.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6422   11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4031   11.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   11.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7210    8.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4031   12.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1639   11.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    9.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2458    7.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    7.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362   10.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202   12.2010    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  6  0  0  0
 12 26  1  6  0  0  0
 15 27  1  1  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>
LMST04010300

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha,12alpha,15beta-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>
HLPQPLQCKVJLJF-GXOHHMKPSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,19-,20+,22-,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)C[C@@H](O)[C@@]4([H])[C@]3([H])CC[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>
5284053

> <LIPIDBANK_ID>
BBA0300

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5081

> <CITATION>
7320633

$$$$