CHEBI:193228 - Dihomochenodeoxycholic 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 Dihomochenodeoxycholic acid
ChEBI ID CHEBI:193228
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H44O4
Net Charge 0
Average Mass 420.634
Monoisotopic Mass 420.32396
InChI InChI=1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey ISELACRIJKHUTE-BJLOMENOSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Dihomochenodeoxycholic acid (CHEBI:193228) is a 7-hydroxy steroid (CHEBI:36844)
IUPAC Name
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]heptanoic acid
Manual Xrefs Databases
58113196 ChemSpider
LMST04020032 LIPID MAPS
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