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Reference substances

Reference substances

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General information

Inventory

EC number:
204-879-3
EC name:
Ursodeoxycholic acid
CAS number:
128-13-2

No inventory information available

Reference substance information

IUPAC name:
(4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Synonyms
Names:
3,7-dihydroxycholan-24-oic acid

CAS information

CAS number:
128-13-2

Molecular and structural information

Molecular formula:
C24H40O4
Molecular weight:
392.572
SMILES notation:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChl:
InChI=1/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)
Structural formula:
Chemical structure