LMST02030274
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
    5.0999   -4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -6.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -6.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806   -3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4807   -4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838   -4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -6.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -5.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194   -5.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -6.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -2.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
  5 19  2  0     0  0
 15 20  1  1     0  0
 20 21  1  1     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 15 24  1  6     0  0
  2 25  1  1     0  0
 13 26  1  1     0  0
  8 27  1  1     0  0
 14 28  1  6     0  0
  7 29  1  6     0  0
  3 30  1  1     0  0
 11 31  1  1     0  0
M  END
> <LM_ID>
LMST02030274

> <COMMON_NAME>


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

> <FORMULA>
C22H36O5

> <MASS>
380.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CICRNRSOXWLCAD-YRQNTWANSA-N

> <INCHI>
InChI=1S/C22H36O5/c1-20-9-7-14(24)10-13(20)5-6-15-16-4-3-8-22(27,18(26)12-23)21(16,2)11-17(25)19(15)20/h13,15-19,23,25-27H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,19-,20+,21+,22+/m1/s1

> <SMILES>
C1CC(=O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC[C@](O)([C@@H](CO)O)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 22:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118654

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$