-OEChem-02281210082D

 32 35  0     1  0  0  0  0  0999 V2000
    0.2483   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -0.8621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0103   -0.4483    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4655   -0.4483    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7345   -0.8621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4655    0.3862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7345   -1.7207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2655   -1.7207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0103    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.8034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2655    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    1.6759    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2241   -1.7207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2241   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -2.5414    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>
153371

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000474259

> <PUBCHEM_SUBSTANCE_COMMENT>
Cathartics
Drug / Therapeutic Agent
Gastrointestinal agents
Human Data
Mutation data
Reproductive Effect
Tumor data

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid
3-alpha,7-alpha-Dihydroxycholanic acid
3-alpha,7-alpha-Dihydroxycholansaeure
3-alpha,7-alpha-Dihydroxycholansaeure [German]
474-25-9
5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-
7-alpha-Hydroxylithocholic acid
Acide chenodeoxycholique
Acide chenodeoxycholique [INN-French]
Acido chenodeoxicholico
Acido chenodeoxicholico [INN-Spanish]
Acidum chenodeoxycholicum
Acidum chenodeoxycholicum [INN-Latin]
Anthropodeoxycholic acid
Anthropodesoxycholic acid
Anthropododesoxycholic acid
CCRIS 2195
Chendol
Chenic acid
Chenix
Chenodeoxycholic acid
Chenodesoxycholic acid
Chenodesoxycholsaeure
Chenodesoxycholsaeure [German]
Chenodiol
Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)
Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-
EINECS 207-481-8
Gallodesoxycholic acid
NSC 657949
UNII-0GEI24LG0J

> <PUBCHEM_GENERIC_REGISTRY_NAME>
474-25-9

> <PUBCHEM_XREF_EXT_ID>
000474259

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000474259

> <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

$$$$