Ketcher 05041716552D 1   1.00000     0.00000     0

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   13.3498  -13.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4941  -13.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9540   -9.3175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041  -14.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355  -15.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -15.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  8 15  1  0     0  0
 11 16  1  0     0  0
 11 17  1  0     0  0
 12 18  1  0     0  0
 14 19  1  0     0  0
 19 20  1  1     0  0
  7 13  1  0     0  0
 10 11  1  0     0  0
 15 19  1  0     0  0
 16 18  1  0     0  0
 16 21  1  0     0  0
 14 22  1  6     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
M  END
> <ID>
CHEBI:71187

> <NAME>
3beta-hydroxy-4alpha-carboxysteroid

> <DEFINITION>
A steroid acid that has a carboxy group located at the 4α-position and a hydroxy substituent located at the 3β-position.

> <STAR>
3

> <SYNONYM>
3beta-hydroxysteroid-4alpha-carboxylic acids; 3beta-hydroxysteroid-4alpha-carboxylic acid; 3beta-hydroxy-4alpha-carboxysteroids; 3beta-hydroxy-4alpha-carboxy-sterol

> <FORMULA>
C20H31O3R

> <MASS>
319.459

> <MONOISOTOPIC_MASS>
319.22732

> <CHARGE>
0

> <SMILES>
C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H]([C@H]4C(O)=O)O)C

> <METACYC_ACCESSION>
3beta-hydroxy-4alpha-carboxy-sterols

> <PUBMED_CITATION>
9811880

$$$$