-OEChem-10201113252D

 33 36  0     1  0  0  0  0  0999 V2000
   25.9338  -18.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7975  -24.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8923  -15.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1329  -17.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1010  -21.6874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8827  -22.3175    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.1190  -20.2436    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.6825  -21.6223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.4581  -22.3175    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.3135  -19.5839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8827  -19.5363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.4462  -23.6904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.6825  -20.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4662  -21.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8827  -23.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781  -20.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6825  -24.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2673  -17.7793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.2636  -21.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0583  -18.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2459  -24.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4581  -20.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0216  -23.6904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.9695  -22.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5436  -17.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1309  -16.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7321  -17.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9445  -17.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1902  -22.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8827  -20.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6825  -22.8645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4308  -19.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4462  -25.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 23  2  1  6  0  0  0
  3 28  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  6  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7102

> <PUBCHEM_SUBSTANCE_VERSION>
9

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C04483

> <PUBCHEM_SUBSTANCE_COMMENT>
Pathway: <a href="http://www.genome.jp/kegg-bin/show_pathway?map00121+C04483">map00121</a> Secondary bile acid biosynthesis
Pathway: <a href="http://www.genome.jp/kegg-bin/show_pathway?map04976+C04483">map04976</a> Bile secretion
Is a reactant of enzyme EC: 1.17.99.5
Is a reactant of enzyme EC: 3.1.2.26
Is a reactant of enzyme EC: 3.5.1.24

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,12alpha-Dihydroxy-5beta-cholanate
3alpha,12alpha-Dihydroxy-5beta-cholanic acid
83-44-3
C04483
Deoxycholate
Deoxycholic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
83-44-3

> <PUBCHEM_XREF_EXT_ID>
C04483

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd:C04483

> <PUBCHEM_CID_ASSOCIATIONS>
222528  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  32  6
12  33  5
18  26  6
23  2  6
5  29  6
6  30  5
7  20  5
8  31  6
9  22  5

$$$$