LMST05020026
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
   10.9624    8.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569   10.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030   10.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116    9.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8201   10.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    9.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5247    9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5282   10.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6757   10.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889   11.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6653   11.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    8.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116    7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624    7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    9.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759    8.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759    7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    9.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150   12.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8155   12.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    8.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   11.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2145   12.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0642   11.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6653   12.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243   11.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116    8.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624    9.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    7.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2628    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2145   13.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928    7.3419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740    7.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928    8.3231    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
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
> <LM_ID>
LMST05020026

> <COMMON_NAME>
Chenodeoxycholic acid sulfate

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

> <FORMULA>
C24H40O7S

> <MASS>
472.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DPVCTIYTPXYDMQ-BSWAIDMHSA-N

> <INCHI>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB02522

> <CHEBI_ID>
166727

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
20849194

> <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>
-

$$$$