LMST02030232
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0     0  0            999 V2000
   20.0491  -11.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8672  -12.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115  -12.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314  -16.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8150  -12.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1515  -12.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0606  -12.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7790  -13.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4152  -12.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3447  -12.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712  -14.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4024  -13.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959  -15.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4024  -14.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5399  -14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7632  -15.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776  -14.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8316  -16.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9259  -13.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8482  -14.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9042  -14.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3447  -14.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560  -15.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6616  -16.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5399  -12.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776  -13.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4740  -15.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5265  -13.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664  -16.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6977  -15.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1     0  0
  2  7  1  0     0  0
 10  3  1  6     0  0
 13  4  1  6     0  0
  5 26  2  0     0  0
  6  7  1  0     0  0
  6 10  1  0     0  0
 11  8  1  1     0  0
 12  9  1  1     0  0
 10 12  1  0     0  0
 10 19  1  0     0  0
 11 16  1  0     0  0
 11 17  1  0     0  0
 11 20  1  0     0  0
 12 14  1  0     0  0
 12 25  1  0     0  0
 13 18  1  0     0  0
 13 21  1  0     0  0
 14 15  1  0     0  0
 14 22  1  0     0  0
 14 27  1  6     0  0
 15 17  1  0     0  0
 15 23  1  0     0  0
 15 28  1  1     0  0
 16 18  1  0     0  0
 16 24  1  0     0  0
 16 29  1  6     0  0
 17 26  1  0     0  0
 17 30  1  6     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 23 24  1  0     0  0
 25 26  1  0     0  0
M  END
> <LM_ID>
LMST02030232

> <COMMON_NAME>
alpha-Allocortolone

> <SYSTEMATIC_NAME>
5alpha-11-oxo-pregnane-3alpha,11beta,17,20S,21-tetrol

> <FORMULA>
C21H34O5

> <MASS>
366.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JXCOSKURGJMQSG-NGNMYJGKSA-N

> <INCHI>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13+,14-,15-,17-,18+,19-,20-,21-/m0/s1

> <SMILES>
O[C@H]([C@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](CC[C@@]4([C@@]3([H])C(C[C@]12C)=O)C)O)O)CO

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185262

> <ABBREVIATION>
ST 21:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12304029

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
13825604

$$$$