LMST05040022
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    7.7524    8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322    6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    6.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    6.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    9.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331    9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331    8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535    9.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331   10.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    8.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   10.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882   11.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2029    6.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    6.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    8.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727    7.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331    7.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   10.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   11.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   11.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391   10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7885   11.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6379   10.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7885   12.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4875   11.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3369   10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862   11.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7753   10.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6130   12.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0494   11.7314    0.0000 O   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  2  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
  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
  7 22  1  6  0  0  0
  3 23  2  0  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 14 26  1  6  0  0  0
 17 27  1  6  0  0  0
 20 28  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 36 38  2  0     0  0
 36 39  1  0     0  0
M  END
> <LM_ID>
LMST05040022

> <COMMON_NAME>
N-(7alpha-Hydroxy-3-oxochol-4-en-24-oyl)-taurine

> <SYSTEMATIC_NAME>
N-(7alpha-Hydroxy-3-oxochol-4-en-24-oyl)-taurine

> <FORMULA>
C26H41NO6S

> <MASS>
495.27

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Taurine conjugates [ST0504]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
N-(3,24-Dioxo-7alpha-hydroxychol-4-en-24-yl)taurine

> <INCHI_KEY>
CVXAKOHZAAGHRM-VOVGUEQVSA-N

> <INCHI>
InChI=1S/C26H41NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h14,16,19-22,24,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](CCC(=O)NCCS(O)(=O)=O)([H])C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:3;O3;Tau

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
102067553

> <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>
9606

> <CITATION>
31698146

$$$$