LMST04010155
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    8.3568    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    8.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974    8.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    8.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    9.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974   10.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441    9.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0379    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0379    9.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911   10.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441   10.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    8.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8485   11.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3635   11.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974   11.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3635   12.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1208   11.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974    9.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2297    7.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1441    7.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7042   10.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911   12.1742    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  2  0  0  0  0
  5 27  1  1  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 17 33  1  6  0  0  0
 20 34  1  1  0  0  0
M  END
> <LM_ID>
LMST04010155

> <COMMON_NAME>
12-Ketolithocholic acid

> <SYSTEMATIC_NAME>
3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic Acid

> <FORMULA>
C24H38O4

> <MASS>
390.28

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

> <SUB_CLASS>
C24 bile acids, alcohols, and derivatives [ST0401]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
12-Oxolithocholic acid; 12-Keto-LCA; 12-KLCA

> <INCHI_KEY>
CVNYHSDFZXHMMJ-VPUMZWJWSA-N

> <INCHI>
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000328

> <CHEBI_ID>
139134

> <ABBREVIATION>
ST 24:2;O4

> <CAYMAN_ID>
29547

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
3080612

> <LIPIDBANK_ID>
BBA0155

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
2338448

$$$$