CHEBI:187434 - (20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic 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 (20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid
ChEBI ID CHEBI:187434
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H36O3
Net Charge 0
Average Mass 372.549
Monoisotopic Mass 372.26645
InChI InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKey PHWBNSIZNJXWFB-IYKZYEQMSA-N
SMILES O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C)/C=C/C(O)=O)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)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 (20S,22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid (CHEBI:187434) is a 3β-hydroxy-Δ5-steroid (CHEBI:1722)
IUPAC Name
(E,4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
Manual Xrefs Databases
4447155 ChemSpider
LMST04010320 LIPID MAPS
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Last Modified
17 January 2023