Marvin  07100623562D          

 33 36  0  0  1  0            999 V2000
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   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15  8  1  0  0  0  0
 11  6  1  0  0  0  0
  5 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 27  1  0  0  0  0
 29  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5  1  1  0  0  0  0
 23  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 27  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
  2  1  1  0  0  0  0
 25  3  1  0  0  0  0
 25  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  1  0  0  0
 15 18  1  6  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  6  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  1  0  0  0
 29 30  1  1  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <ID>
CHEBI:9907

> <NAME>
ursodeoxycholic acid

> <DEFINITION>
A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones.

> <STAR>
3

> <SYNONYM>
Ursodiol; Ursodeoxycholic acid; Ursodeoxycholate; Actigall; 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid

> <IUPAC_NAME>
3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid

> <FORMULA>
C24H40O4

> <MASS>
392.57200

> <MONOISOTOPIC_MASS>
392.29266

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O

> <INCHI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHIKEY>
RUDATBOHQWOJDD-UZVSRGJWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3219888

> <CAS_REGISTRY_NUMBER>
128-13-2

> <REAXYS_REGISTRY_NUMBER>
3219888

> <CHEMIDPLUS>
128-13-2

> <DRUGBANK_ACCESSION>
DB01586

> <KEGG_COMPOUND_ACCESSION>
C07880

> <KEGG_DRUG_ACCESSION>
D00734

> <LINCS_ACCESSION>
LSM-6555

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST04010033

> <WIKIPEDIA_ACCESSION>
Ursodiol

> <PUBMED_CITATION>
14989050; 17489439; 24816727

$$$$