LMST02030344
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.0795   -8.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -8.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -7.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -7.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -7.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795   -5.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -7.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -8.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -8.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795   -7.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795   -6.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -8.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -9.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -6.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -5.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4844   -6.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8966   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -7.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8966   -6.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056   -5.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5365   -4.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -5.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529   -5.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 21  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  6  0  0  0
 21 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  2  0  0  0  0
  7 17  1  1  0  0  0
 22 18  1  1  0  0  0
 23 24  1  1  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 16 27  1  6     0  0
 26 28  1  0     0  0
M  END
> <LM_ID>
LMST02030344

> <COMMON_NAME>
11alpha,21-dihydroxyprogesterone

> <SYSTEMATIC_NAME>
11alpha,21-dihydroxypregn-4-ene-3,20-dione

> <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>
Epicorticosterone; 11alpha-Corticosterone

> <INCHI_KEY>
OMFXVFTZEKFJBZ-IIJALIKYSA-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/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17+,19+,20-,21-/m0/s1

> <SMILES>
C1CC2[C@@](C)([C@@]3([H])[C@H](O)C[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)CO)C)CCC(=O)C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
235402

> <ABBREVIATION>
ST 21:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
256277

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1341132

> <CITATION>
42070679

$$$$