LMST05020031
  LIPID_MAPS_STRUCTURE_DATABASE

 45 48  0     0  0            999 V2000
   12.9770    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9714   10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   10.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    9.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439   10.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8404    9.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5668    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5705   10.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7089   10.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    9.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   11.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   12.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102   12.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985   11.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2433   12.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0846   11.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9294   12.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8393    8.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    7.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    7.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9770    7.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    9.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    7.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    9.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015    7.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   11.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9382   12.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    8.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    6.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9714   11.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2467   13.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7800   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6326   12.2634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9365   12.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4852   12.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3287   11.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170    7.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170    8.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 20 28  1  1  0  0  0
 26 29  1  6  0  0  0
  9 30  1  6  0  0  0
 12 31  1  6  0  0  0
  4 32  1  6  0  0  0
 21 33  1  1  0  0  0
  2 34  1  6  0  0  0
 16 35  2  0  0  0  0
 18 36  1  0  0  0  0
 23 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <LM_ID>
LMST05020031

> <COMMON_NAME>
Taurocholic acid 3-sulfate

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

> <FORMULA>
C26H45NO10S2

> <MASS>
595.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Taurocholate 3-sulfate

> <KEGG_ID>
-

> <HMDB_ID>
HMDB02581

> <YMDB_ID>
-

> <CHEBI_ID>
166740

> <CAYMAN_ID>
-

> <PLANTFA_ID>
-

> <SWISSLIPIDS_ID>
-

> <ALT_CLASSES>
-

> <METABOLOMICS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14454428

> <LIPIDBANK_ID>
-

> <LIPIDAT_ID>
-

> <STATUS>
Active

> <REFS>
-

> <LIPID_MAPS_URL>
https://lipidmaps.org/databases/lmsd/LMST05020031

$$$$