LMST04010127
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    7.9105    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    7.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    7.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    7.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   10.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5630    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5630    9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6209   10.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787   10.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    8.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6209   11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350   11.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3745   11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   11.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    6.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   12.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   11.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    9.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    7.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    7.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310   10.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6209   12.1449    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  2  0  0  0  0
  5 26  1  1  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 14 31  1  6  0  0  0
 17 32  1  6  0  0  0
 20 33  1  1  0  0  0
M  END
> <LM_ID>
LMST04010127

> <COMMON_NAME>
Dehydrolithocholic Acid

> <SYSTEMATIC_NAME>
3-Oxo-5beta-cholan-24-oic Acid

> <FORMULA>
C24H38O3

> <MASS>
374.28

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Bile acids and derivatives [ST04]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3-keto LCA; 3-keto Lithocholate; 3-keto Lithocholic Acid; 3-KLCA; 3-oxo LCA; 3-oxo Lithocholate; 3-oxo Lithocholic Acid; DHLCA

> <INCHI_KEY>
KIQFUORWRVZTHT-OPTMKGCMSA-N

> <INCHI>
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,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])CC[C@]2([H])CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
17639

> <ABBREVIATION>
ST 24:2;O3

> <CAYMAN_ID>
29544

> <SWISSLIPIDS_ID>
SLM:000485652

> <PUBCHEM_COMPOUND_ID>
5283906

> <LIPIDBANK_ID>
BBA0127

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
2338448

$$$$