LMST02030171
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0     0  0            999 V2000
   10.6247    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    9.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418    8.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    7.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    8.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    7.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    8.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906   10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418    9.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078   11.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295    8.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   11.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078   10.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 20  1  0  0  0  0
 20  3  2  0  0  0  0
  3 22  1  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 10  1  0  0  0  0
 10 13  1  0  0  0  0
 15 11  1  0  0  0  0
 11 12  1  6  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 28  1  6  0  0  0
 19 26  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  6  0  0  0
 26 27  2  0  0  0  0
M  END
> <LM_ID>
LMST02030171

> <COMMON_NAME>
Algestone

> <SYSTEMATIC_NAME>
16alpha,17-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>
Alphasone; 16 alpha,17 alpha-dihydroxyprogesterone

> <INCHI_KEY>
CXDWHYOBSJTRJU-SRWWVFQWSA-N

> <INCHI>
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

> <SMILES>
C1CC2[C@]([C@]3([H])[C@]1([H])[C@@]1([H])[C@@](C)([C@](C(=O)C)(O)[C@H](O)C1)CC3)(C)CCC(=O)C=2

> <KEGG_ID>
C06391

> <HMDB_ID>
-

> <CHEBI_ID>
763

> <ABBREVIATION>
ST 21:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11687

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
13761080

$$$$