LMST02030189
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.6741    6.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6696    8.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    7.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9740    6.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3800    7.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3772    6.8670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7828    6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858    7.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842    8.0852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0755    8.8748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2754    6.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2754    5.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    5.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    6.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    6.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    7.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    8.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    9.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762    9.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742    8.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742    8.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735    9.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    6.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    7.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7836    8.4890    0.0000 H   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
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 11 19  1  1  0  0  0
 17 20  2  0  0  0  0
  3 21  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  4 28  1  6  0  0  0
  1 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END
> <LM_ID>
LMST02030189

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid

> <FORMULA>
C22H32O5

> <MASS>
376.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MSUMOHDXPKCNSB-GZFRKYPZSA-N

> <INCHI>
InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14-,15?,16+,17?,18-,20+,21-,22-/m0/s1

> <SMILES>
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@]([H])(C(O)CC(O)=O)CCC21

> <KEGG_ID>
-

> <HMDB_ID>
HMDB11651

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 22:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44263340

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$