LMST02030253
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0     0  0            999 V2000
   11.2074   -7.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0704   -7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0704   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074   -9.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336   -7.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -7.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336   -9.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9335   -6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965   -5.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595   -6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595   -7.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225   -5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3858   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3859   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225   -4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -6.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6474   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   -8.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -6.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809   -9.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6595   -8.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6565   -4.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3886   -4.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3886   -3.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 15 18  1  1     0  0
  2 19  1  1     0  0
 13 20  1  1     0  0
  7 21  1  6     0  0
 14 17  1  0     0  0
  8 22  1  1     0  0
  5 23  2  0     0  0
 14 24  1  6     0  0
 18 25  1  1     0  0
 18 26  1  0     0  0
 26 27  1  0     0  0
M  END
> <LM_ID>
LMST02030253

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
20beta,21-dihydroxypregna-4,6-dien-3-one

> <FORMULA>
C21H30O3

> <MASS>
330.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JBBQODJWAVJGOY-UJPCIWJBSA-N

> <INCHI>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,11,15-19,22,24H,5-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

> <SMILES>
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@H]([C@H](CO)O)[C@@]4(C)CC[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:3;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11645629

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
264979

> <CITATION>
16989527

$$$$