LMST05040016
  LIPID_MAPS_STRUCTURE_DATABASE

 40 43  0     0  0            999 V2000
    8.4644    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    9.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   10.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   11.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7455   11.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   11.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4775   11.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   11.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097   11.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4775   12.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0135   11.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    7.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    9.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    7.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7455   10.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287   10.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    9.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797    8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4675    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758   11.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9417   11.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9417   12.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8078   11.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8078   12.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    6.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   11.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 31  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  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
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  1  6  0  0  0
  6 22  1  1  0  0  0
  5 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  1  0  0  0
 31 26  1  6  0  0  0
 13 27  1  6  0  0  0
 30 28  1  1  0  0  0
  3 29  1  6  0  0  0
 13 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  1  0  0  0  0
 30 31  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
  9 39  1  6  0  0  0
 11 40  1  6  0  0  0
M  END
> <LM_ID>
LMST05040016

> <COMMON_NAME>
Taurallocholic acid

> <SYSTEMATIC_NAME>
N-(3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oyl)-taurine

> <FORMULA>
C26H45NO7S

> <MASS>
515.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Taurine conjugates [ST0504]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WBWWGRHZICKQGZ-FETCCXJJSA-N

> <INCHI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB00922

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:1;O4;Tau

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12359086

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Bile acids and derivatives [ST04]

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

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$