LMST02030286
  LIPID_MAPS_STRUCTURE_DATABASE

 29 32  0     0  0            999 V2000
   13.3583   -7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3530   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061   -5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4938   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2302   -5.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264   -6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9625   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9659   -5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999   -5.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984   -4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1030   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9528   -3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7987   -4.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2256   -7.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6311   -7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6311   -8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4938   -8.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7737   -6.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -8.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7737   -8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6311   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4462   -3.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268   -8.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4938   -7.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6405   -5.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   -6.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059   -8.7627    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
  5 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  6  0  0  0
  4 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  1  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 15 23  1  1  0  0  0
 11 24  2  0  0  0  0
 21 25  2  0  0  0  0
  4 26  1  6  0  0  0
  9 11  1  1  0  0  0
  3 27  2  0     0  0
  1 28  1  1  0  0  0
 16 29  1  6     0  0
M  END
> <LM_ID>
LMST02030286

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
21-Hydroxy-5alpha-pregnane-3,11,20-trione

> <FORMULA>
C21H30O4

> <MASS>
346.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
5alpha-pregnan-21-ol-3,11,20-trione

> <INCHI_KEY>
ZDUVZJUTJOBJHS-RRSMVVDXSA-N

> <INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14-,15-,16+,19+,20-,21-/m0/s1

> <SMILES>
[C@@]12([H])CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
70355236

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
31362062

$$$$