LMST01160004
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.6755    6.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6708    7.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271    7.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    6.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4227    7.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4197    6.7139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    6.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9103    7.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678    8.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6755    6.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4227    8.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    8.8386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8988    9.2588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1587    9.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197    6.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    6.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1954    5.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755    5.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    6.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263    6.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263    5.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962    8.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5038    9.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    6.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763    8.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    9.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647   10.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763   10.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988   10.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0335    8.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   10.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6761   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.1154    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
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
  6 15  1  6  0  0  0
  4 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  1  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 16 24  1  1  0  0  0
  9 25  1  6  0  0  0
 12 26  1  6  0  0  0
  4 27  1  6  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 13  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 22 36  2  0  0  0  0
M  END
> <LM_ID>
LMST01160004

> <COMMON_NAME>
Minabeolide-3

> <SYSTEMATIC_NAME>
3-oxo-witha-4,24-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>
NGVZICUXTBJFIV-NRXNXPQTSA-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/h15,18,21-25H,6-14H2,1-5H3/t18-,21-,22+,23-,24-,25?,27-,28+/m0/s1

> <SMILES>
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187672

> <ABBREVIATION>
ST 28:5;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21628408

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
361171

> <CITATION>
-

$$$$