-OEChem-02281210082D

 33 36  0     1  0  0  0  0  0999 V2000
   21.6346  -18.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939  -18.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3407  -10.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5057  -12.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4289  -16.8853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.6230  -16.1922    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.2409  -16.2039    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.6289  -14.8060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.0759  -16.9145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.8286  -14.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.0526  -18.2598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4406  -18.2658    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.2292  -14.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169  -16.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4232  -14.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2466  -18.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0285  -14.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8702  -16.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8345  -12.7675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.6230  -13.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8702  -18.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0468  -15.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054  -18.2598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7054  -16.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0052  -12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6696  -12.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1700  -12.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3407  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4173  -15.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6172  -17.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2292  -17.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0285  -13.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0409  -19.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  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 12  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  6  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  6  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>
5536

> <PUBCHEM_SUBSTANCE_VERSION>
9

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02528

> <PUBCHEM_SUBSTANCE_COMMENT>
Same as: <a href="http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=7847231">D00163</a>
Pathway: <a href="http://www.genome.jp/kegg-bin/show_pathway?map00120+C02528">map00120</a> Primary bile acid biosynthesis
Pathway: <a href="http://www.genome.jp/kegg-bin/show_pathway?map00121+C02528">map00121</a> Secondary bile acid biosynthesis
Pathway: <a href="http://www.genome.jp/kegg-bin/show_pathway?map04976+C02528">map04976</a> Bile secretion
Is a reactant of enzyme EC: 1.17.99.5
Is a reactant of enzyme EC: 3.1.2.27
Is a reactant of enzyme EC: 3.5.1.24
Is a reactant of enzyme EC: 6.2.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,7alpha-Dihydroxy-5beta-cholanic acid
474-25-9
C02528
Chenodeoxycholate
Chenodeoxycholic acid
Chenodiol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
474-25-9

> <PUBCHEM_XREF_EXT_ID>
C02528

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd:C02528

> <PUBCHEM_CID_ASSOCIATIONS>
10133  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  32  6
11  33  5
19  26  6
23  2  6
5  29  5
6  30  6
7  31  6
8  20  5
9  22  5

$$$$