LMST01160056
  LIPID_MAPS_STRUCTURE_DATABASE

 35 39  0     0  0            999 V2000
   10.3968    7.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    9.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    9.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    8.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2946    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    8.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0784    8.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820    9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    9.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    8.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   10.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683   11.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    7.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    7.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    6.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    6.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    7.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    6.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8248    9.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   11.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    7.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683   12.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2946    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9212   10.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7776   11.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6305   10.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9229   12.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9229   13.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777   12.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6324   12.6784    0.0000 C   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
  1 10  1  1  0  0  0
  5 28  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
  4 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  1  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  2  0  0  0  0
 14 22  1  1  0  0  0
  9 23  1  6  0  0  0
 11 24  1  6  0  0  0
  4 25  1  6  0  0  0
 20 27  2  0  0  0  0
 12 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  1     0  0
 26 32  1  0     0  0
 32 33  2  0     0  0
 32 34  1  0     0  0
 34 35  1  6     0  0
 30 34  1  0     0  0
 12 26  1  6  0  0  0
M  END
> <LM_ID>
LMST01160056

> <COMMON_NAME>
Sinubrasolide L

> <SYSTEMATIC_NAME>
(24S,25R)-3-oxo-witha-1,4-dienolide

> <FORMULA>
C28H40O3

> <MASS>
424.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PUFLTJAOMGFPSC-UZPHHUJESA-N

> <INCHI>
InChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15-18,21-25H,6-9,11,13-14H2,1-5H3/t16-,17+,18-,21-,22+,23-,24-,25+,27-,28+/m0/s1

> <SMILES>
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)[C@@H]3OC([C@@H]([C@@H](C)C3)C)=O)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:5;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
137637414

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
668394

> <CITATION>
35031429

$$$$