LMST05020039
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   10.9643    8.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   10.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   10.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    9.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   10.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188    9.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    9.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5312   10.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6785   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7911   11.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   11.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    8.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    7.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    9.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    8.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    9.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180   12.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   12.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188    8.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680   11.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182   12.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684   11.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   12.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   11.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    8.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    9.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8139    7.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639    6.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182   13.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   11.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    7.3423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    8.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7771    7.3423    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
  2 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <LM_ID>
LMST05020039

> <COMMON_NAME>
7-Sulfocholic acid

> <SYSTEMATIC_NAME>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid 7-sulfate

> <FORMULA>
C24H40O8S

> <MASS>
488.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RRVLNNMINXAIKC-OELDTZBJSA-N

> <INCHI>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,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])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0002421

> <CHEBI_ID>
166724

> <ABBREVIATION>
ST 24:1;O5;S

> <CAYMAN_ID>
9002532

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
459070

> <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>
-

$$$$