LMST05020063
  LIPID_MAPS_STRUCTURE_DATABASE

 39 43  0     0  0            999 V2000
    8.1181    8.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986    7.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986    6.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181    6.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    6.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    6.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    6.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    7.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    8.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    7.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    9.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967    8.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    8.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165    9.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   10.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   10.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   10.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   11.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    6.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    7.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967    7.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4386   11.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1215   11.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8041   11.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628    9.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1215   11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800    9.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593   12.3182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9341   13.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315   11.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020   13.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    8.4895    0.0000 H   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
  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 22  1  6  0  0  0
 20 23  1  1  0  0  0
  3 24  1  1  0  0  0
  9 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 30 32  1  0     0  0
 29 33  1  6     0  0
 28 34  1  6     0  0
 20 27  1  0     0  0
 16 22  1  6     0  0
 23 35  1  0     0  0
 35 36  2  0     0  0
 35 37  2  0     0  0
 35 38  1  0     0  0
  8 39  1  1     0  0
M  END
> <LM_ID>
LMST05020063

> <COMMON_NAME>
16alpha,17alpha-epoxy-sinusta-5-en-3beta-ol-20beta-yl sulfate

> <SYSTEMATIC_NAME>
16alpha,17alpha-epoxy-23-methylergosta-5-en-3beta-ol-20beta-yl sulfate

> <FORMULA>
C29H48O6S

> <MASS>
524.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MBEVKYVYIQZRDZ-CRANKKPJSA-N

> <INCHI>
InChI=1S/C29H48O6S/c1-17(2)19(4)18(3)16-28(7,35-36(31,32)33)29-25(34-29)15-24-22-9-8-20-14-21(30)10-12-26(20,5)23(22)11-13-27(24,29)6/h8,17-19,21-25,30H,9-16H2,1-7H3,(H,31,32,33)/t18-,19-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5(O[C@@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1)[C@](C[C@@H](C)[C@H](C)C(C)C)(OS(O)(=O)=O)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:2;O3;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118795

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Sterols [ST01]

> <ALT_SUB_CLASSES>
Ergosterols and C24-methyl derivatives [ST0103]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
668504

> <CITATION>
33615935

$$$$