LMST04010096
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.8987    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    6.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    6.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    6.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    8.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173    8.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335    8.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    7.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173    9.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0803    9.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4442    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712    9.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    9.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   10.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3250    9.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    7.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    6.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335    6.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    8.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173   10.0595    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
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
  5 28  1  6  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>
LMST04010096

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha,7beta,12alpha-Trihydroxy-5alpha-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>
BHQCQFFYRZLCQQ-PWNRUWOFSA-N

> <INCHI>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/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)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000432

> <CHEBI_ID>
175284

> <ABBREVIATION>
ST 24:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283877

> <LIPIDBANK_ID>
BBA0096

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$