LMST02020119
  LIPID_MAPS_STRUCTURE_DATABASE

 25 29  0     0  0            999 V2000
   10.6553    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    7.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182    7.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    7.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    7.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    8.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866    9.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    8.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236   10.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    8.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    9.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    9.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874   10.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670    8.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699    8.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    8.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
 12  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
 14 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18  9  1  6  0  0  0
 10 11  1  1  0  0  0
 12 13  2  0  0  0  0
  7 15  1  1  0  0  0
 19 16  1  1  0  0  0
 20 21  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 22 24  1  6     0  0
 14 25  1  1     0  0
  8 25  1  1     0  0
M  END
> <LM_ID>
LMST02020119

> <COMMON_NAME>
Penicildione A

> <SYSTEMATIC_NAME>
9beta,11beta-epoxy-16alpha-methylandrosta-4-ene-3,17-dione

> <FORMULA>
C20H26O3

> <MASS>
314.19

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C19 steroids (androgens) and derivatives [ST0202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
TVYYXYDIDNZNPW-OIWVYXPTSA-N

> <INCHI>
InChI=1S/C20H26O3/c1-11-8-15-14-5-4-12-9-13(21)6-7-19(12,3)20(14)16(23-20)10-18(15,2)17(11)22/h9,11,14-16H,4-8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20-/m1/s1

> <SMILES>
C1CC2[C@@](C)([C@]34O[C@H]3C[C@@]3(C([C@H](C)C[C@@]3([H])[C@]14[H])=O)C)CCC(=O)C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 20:4;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120954

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5081

> <CITATION>
33836206

$$$$