Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α)-
CAS Registry Number®
298-43-1
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CAS Name
Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α)-Molecular Formula
C24H39O5Cite this Page
Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=298-43-1 (retrieved ) (CAS RN: 298-43-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-M
SMILES
O[C@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC([O-])=O)C)(CC3)[H])[C@@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]
Canonical SMILES
O=C([O-])CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Other Names for this Substance
- Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α)-
- Cholic acid, ion(1-)
- Cholate anion
Deleted or Replaced CAS Registry Numbers
47619-83-0, 88428-96-0
