LMST05040003
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.7996    8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    8.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037    9.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5202    8.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797    8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229    7.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6594   10.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9312   10.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5202    9.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2322    8.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0838    6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2322    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239    9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287   11.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    6.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    8.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3387   11.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1778   11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0170   11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1778   12.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    7.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    9.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755    7.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5351   10.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8839   11.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7420   11.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6089   11.7045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4714   12.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1031   10.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1147   12.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  5 30  1  6  0  0  0
  7 31  1  6  0  0  0
 15 32  1  1  0  0  0
 26 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 35 37  2  0     0  0
 35 38  2  0     0  0
M  END
> <LM_ID>
LMST05040003

> <COMMON_NAME>
Taurolithocholic acid

> <SYSTEMATIC_NAME>
N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine

> <FORMULA>
C26H45NO5S

> <MASS>
483.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Taurine conjugates [ST0504]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Taurolithocholate; TLCA

> <INCHI_KEY>
QBYUNVOYXHFVKC-GBURMNQMSA-N

> <INCHI>
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

> <SMILES>
[C@@]12([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H]

> <KEGG_ID>
C02592

> <HMDB_ID>
HMDB00722

> <CHEBI_ID>
36259

> <ABBREVIATION>
ST 24:1;O2;Tau

> <CAYMAN_ID>
31604

> <SWISSLIPIDS_ID>
SLM:000501304

> <PUBCHEM_COMPOUND_ID>
439763

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
5124532

$$$$