LMST05020025
  LIPID_MAPS_STRUCTURE_DATABASE

 42 45  0     0  0            999 V2000
   12.9352    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9296   10.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0743   10.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    9.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7943   10.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016    9.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   10.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6513   10.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7630   11.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6409   11.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    7.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    7.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    7.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879    9.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5430    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5430    7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879    7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    9.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    7.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4920   12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7896   12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    8.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3432   11.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1943   12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0455   11.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6409   12.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5013   11.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    8.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    9.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7857    7.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    6.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1943   13.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    7.3554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    8.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    6.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7686    7.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7686    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7514    7.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7686    8.3263    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
  5 10  1  1  0  0  0
  9 11  1  0  0  0  0
  4 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  1  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 12 20  1  1  0  0  0
 18 21  1  6  0  0  0
 11 22  1  0  0  0  0
 11 23  1  6  0  0  0
  6 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  1  0  0  0
  9 29  1  6  0  0  0
  4 30  1  6  0  0  0
  1 31  1  1  0  0  0
 15 32  1  6  0  0  0
 13 33  1  1  0  0  0
 26 34  2  0  0  0  0
 21 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
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
> <LM_ID>
LMST05020025

> <COMMON_NAME>
Chenodeoxycholic acid disulfate

> <SYSTEMATIC_NAME>
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid 3,7-disulfate

> <FORMULA>
C24H40O10S2

> <MASS>
552.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000545

> <YMDB_ID>
-

> <CHEBI_ID>
166726

> <CAYMAN_ID>
-

> <PLANTFA_ID>
-

> <SWISSLIPIDS_ID>
-

> <ALT_CLASSES>
-

> <METABOLOMICS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13990213

> <LIPIDBANK_ID>
-

> <LIPIDAT_ID>
-

> <STATUS>
Active

> <REFS>
-

> <LIPID_MAPS_URL>
https://lipidmaps.org/databases/lmsd/LMST05020025

$$$$