LMST02030239
  LIPID_MAPS_STRUCTURE_DATABASE

 29 33  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 C   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
   13.4653    9.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7655   10.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181   11.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0743   11.8104    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  1  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
 20 26  1  6     0  0
 21 27  1  0     0  0
 21 28  2  0     0  0
 27 29  1  0     0  0
M  END
> <LM_ID>
LMST02030239

> <COMMON_NAME>
Penicildione B

> <SYSTEMATIC_NAME>
9beta,11beta-epoxy-17alpha,21-dihydroxy-16alpha-methylpregn-4-ene-3,20-dione

> <FORMULA>
C22H30O5

> <MASS>
374.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

> <SUB_CLASS>
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
TUIYCBORCUOUBA-QDBZYVRYSA-N

> <INCHI>
InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h9,12,15-16,18,23,26H,4-8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 22:4;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120955

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5081

> <CITATION>
32402400

$$$$