LMST05020069
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
    8.3658    8.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138    8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231    8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    8.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    9.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231   10.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752    9.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752    8.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    8.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    9.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277   10.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752   10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    8.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321   11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8895   11.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6513   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4132   11.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9369   11.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1748   10.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7443   10.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277   12.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9369   12.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5632   11.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2231    8.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498    7.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752    7.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1748   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    5.9434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    5.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    5.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 21  1  6  0  0  0
 17 27  1  6  0  0  0
 20 28  1  1  0  0  0
  3 29  1  1  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 14 34  1  6  0  0  0
 29 36  1  0     0  0
 36 37  2  0     0  0
 36 38  2  0     0  0
 36 39  1  0     0  0
M  END
> <LM_ID>
LMST05020069

> <COMMON_NAME>
3beta-Sulfate-5-Cholestenoic Acid

> <SYSTEMATIC_NAME>
3beta-sulfoxy-cholest-5-en-26-oic acid

> <FORMULA>
C27H44O6S

> <MASS>
496.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3SCA

> <INCHI_KEY>
RYEOYOFHGQOFNI-AMQKJUDNSA-N

> <INCHI>
InChI=1S/C27H44O6S/c1-17(6-5-7-18(2)25(28)29)22-10-11-23-21-9-8-19-16-20(33-34(30,31)32)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24H,5-7,9-16H2,1-4H3,(H,28,29)(H,30,31,32)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OS(O)(=O)=O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:2;O3;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178334364

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Bile acids and derivatives [ST04]

> <ALT_SUB_CLASSES>
C27 bile acids, alcohols, and derivatives [ST0403]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
40047198

$$$$