LMST02030181
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.6133    6.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    6.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    5.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    5.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    5.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    6.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9917    6.8556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3024    6.4378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9917    7.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    8.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    7.6491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3700    6.8556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7693    6.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    7.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592    8.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3700    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592    8.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6808    7.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    6.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    6.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585    8.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491    9.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483    9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  1  0  0  0
 14 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  6  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8 21  1  1  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
  2  1  1  0  0  0  0
 27 20  1  0  0  0  0
 25 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 24 27  2  0  0  0  0
 26  3  2  0  0  0  0
M  END
> <LM_ID>
LMST02030181

> <COMMON_NAME>
20-hydroxy-3-oxopregn-4-en-21-al

> <SYSTEMATIC_NAME>
20-hydroxy-3-oxopregn-4-en-21-al

> <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>
20-Hydroxy-3-oxopregn-4-en-21-al; 20-hydroxy-3-oxopregn-4-en-21-al

> <INCHI_KEY>
HIXLXYQKUSOMDM-FYGMKCHKSA-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/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

> <SMILES>
C1CC(=O)C=C2CC[C@]3([H])[C@]([H])(CC[C@]4([C@@]3([H])CC[C@@H]4C(O)C=O)C)[C@]21C

> <KEGG_ID>
C04108

> <HMDB_ID>
-

> <CHEBI_ID>
15690

> <ABBREVIATION>
ST 21:3;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
440224

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$