LMST02030132
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0     0  0            999 V2000
   11.1605    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   10.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763    9.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    8.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429    9.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    8.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7967    8.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003    9.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9234   10.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   10.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9124   11.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1605    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    6.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    9.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087    6.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   11.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    6.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5431   11.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   12.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0770    7.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975    7.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    9.2772    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
  9 11  1  1  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 12 20  1  1  0  0  0
 18 21  1  6  0  0  0
 11 22  1  0  0  0  0
 13 23  1  6  0  0  0
 11 24  2  0  0  0  0
 22 25  1  0  0  0  0
  6 26  1  6     0  0
  4 27  1  6     0  0
  1 28  1  1     0  0
M  END
> <LM_ID>
LMST02030132

> <COMMON_NAME>
21-hydroxyallopregnanolone

> <SYSTEMATIC_NAME>
3alpha,21-dihydroxy-5alpha-pregnane-20-one

> <FORMULA>
C21H34O3

> <MASS>
334.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Tetrahydrodeoxycorticosterone

> <INCHI_KEY>
CYKYBWRSLLXBOW-GDYGHMJCSA-N

> <INCHI>
InChI=1S/C21H34O3/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/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1

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

> <KEGG_ID>
C13713

> <HMDB_ID>
HMDB0000879

> <CHEBI_ID>
34461

> <ABBREVIATION>
ST 21:1;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101771

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$