LMST05020024
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
   12.9247    8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   10.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0739    9.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7824   10.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7790    9.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    9.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4905   10.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380   10.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513   11.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6276   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    7.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0739    7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247    7.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3818    9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    8.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    7.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3818    7.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    9.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950    7.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4773   12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7778   12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7790    8.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3271   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1768   12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0265   11.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6276   12.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4867   11.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0739    8.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247    9.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    7.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    6.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1768   13.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    7.3418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    8.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3418    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
M  END
> <LM_ID>
LMST05020024

> <COMMON_NAME>
Chenodeoxycholic acid 3-sulfate

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

> <FORMULA>
C24H40O7S

> <MASS>
472.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
CDCA-3S

> <INCHI_KEY>
WHMOBEGYTDWMIG-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(31-32(28,29)30)12-15(23)13-20(22)25/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](O)C[C@]3([H])C[C@H](OS(O)(=O)=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>
HMDB0002586

> <CHEBI_ID>
89060

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

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21252312

> <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>
4832755

$$$$