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CHEBI:176412 - 3alpha,9alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
| Formula | C24H38O5 |
| Net Charge | 0 |
| Average Mass | 406.563 |
| Monoisotopic Mass | 406.27192 |
| SMILES | [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)CC(=O)[C@]3(O)[C@@]1(C)CC[C@@H](O)C2 |
| InChI | InChI=1S/C24H38O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-19,25,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 |
| InChIKey | UGIYNEUNLPMQNC-QLIMCPMHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | blood plasma (BTO:0000131) | MetaboLights (MTBLS2782) | Strain: ICR Mouse [NCIT:C37408] |
| 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,9alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid (CHEBI:176412) is a bile acid (CHEBI:3098) |
| IUPAC Name |
|---|
| (4R)-4-[(3R,5R,8S,9R,10S,13R,14S,17R)-3,9-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 4447132 | ChemSpider |
| LMST04010291 | LIPID MAPS |