CHEBI:187436 - Homodeoxycholic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Homodeoxycholic acid
ChEBI ID CHEBI:187436
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H40O5
Net Charge 0
Average Mass 420.590
Monoisotopic Mass 420.28757
InChI InChI=1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1
InChIKey NTGHGWPWDFOUIA-SVBWUSGOSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@H](C)C(=O)CCC(O)=O)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Homodeoxycholic acid (CHEBI:187436) is a cholanoid (CHEBI:36078)
IUPAC Name
(5S)-5-[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxohexanoic acid
Manual Xrefs Databases
113385557 ChemSpider
LMST04070031 LIPID MAPS
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