LMST04010112
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.8990    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828    6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    8.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183    9.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    9.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4454    9.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0725    9.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    9.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    6.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    9.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996   10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    9.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    7.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495    6.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    6.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    8.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8183   10.0604    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
 15 26  1  1  0  0  0
 18 27  1  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>
LMST04010112

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha,15beta,18-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>
BHKJAJPWNSWZOS-NTQAIPPHSA-N

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

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(CO)[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>
5283891

> <LIPIDBANK_ID>
BBA0112

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$