LMST04010440
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
    7.9288    9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344   10.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   10.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398   10.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398    9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455    9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   10.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6928   10.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398   11.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    9.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6928   11.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7968   12.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4550   12.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2171   11.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9793   12.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    7.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014    7.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    6.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9793   13.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7414   11.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    9.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135    8.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7398    8.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098   11.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6928   12.7397    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
  3 26  2  0  0  0  0
  7 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>
LMST04010440

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
6alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid

> <FORMULA>
C24H36O5

> <MASS>
404.26

> <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>
RRXQFLZAUDOIPG-IYGIERDOSA-N

> <INCHI>
InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13,15-18,20-21,28H,4-12H2,1-3H3,(H,26,27)/t13-,15-,16+,17+,18+,20+,21-,23-,24-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)[C@H](O)[C@]2([H])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5284181

> <LIPIDBANK_ID>
BBA0724

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
11269933

$$$$