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CHEBI:181581 - 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
| Formula | C24H40O5 |
| Net Charge | 0 |
| Average Mass | 408.579 |
| Monoisotopic Mass | 408.28757 |
| SMILES | [H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@H](O)[C@@]3([H])C[C@@H](O)[C@@]21[H] |
| InChI | InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1 |
| InChIKey | AIHWGPJJINPTRP-GYNBETSRSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:181581) is a bile acid (CHEBI:3098) |
| IUPAC Name |
|---|
| (4R)-4-[(3R,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| LMST04010060 | LIPID MAPS |
| 169312 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| CAS:117590-81-5 | ChemIDplus |