-OEChem-02281210082D

 32 35  0     1  0  0  0  0  0999 V2000
    0.2969   -2.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    2.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.0309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2081   -0.5361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5566   -0.5361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0740   -1.0309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5566    0.4618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0740   -2.0575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3175   -2.0575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2081    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.9607    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3175    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    2.0039    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8552   -2.0575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8552   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -1.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -3.0389    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 11  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  6  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  1  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  1  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  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>
49857244

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
LeadScope

> <PUBCHEM_EXT_DATASOURCE_REGID>
LS-7259

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid
(3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid
3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid
3-alpha,7-alpha-Dihydroxycholanic acid
3-alpha,7-alpha-Dihydroxycholansaeure [German]
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-
7-alpha-Hydroxylithocholic acid
Acide chenodeoxycholique [INN-French]
Acido chenodeoxicholico [INN-Spanish]
Acidum chenodeoxycholicum [INN-Latin]
Anthropodeoxycholic acid
Anthropodesoxycholic acid
Anthropododesoxycholic acid
C24H40O4
CCRIS 2195
CHENIX
CHENODIOL
Chendeoxycholic Acid
Chendol
Chenic acid
Chenique Acid
Chenodeoxycholate
Chenodeoxycholic acid
Chenodesoxycholic acid
Chenodesoxycholsaeure [German]
Chenodiol [USAN]
Chenofalk
Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-
Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-
EINECS 207-481-8
Gallodesoxycholic acid
Henohol
LS-7259
NSC 657949
Sodium Chenodeoxycholate

> <PUBCHEM_XREF_EXT_ID>
LS-7259

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.leadscope.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.leadscope.com/structure_search_results.php?ss_string=LS-7259

> <PUBCHEM_CID_ASSOCIATIONS>
10133  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  32  5
13  22  5
23  2  6
22  26  6
5  29  5
6  30  6
7  31  6
8  20  5
9  21  5

$$$$