CHEBI:231030 - Cholylthreonine

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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 Cholylthreonine
ChEBI ID CHEBI:231030
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H47NO7
Net Charge 0
Average Mass 509.684
Monoisotopic Mass 509.33525
InChI InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)
InChIKey WRLSMXLTDIMCNI-UHFFFAOYSA-N
SMILES OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(C(O)C)C(O)=O)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Cholylthreonine (CHEBI:231030) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
3-hydroxy-2-[4-(3,7,12-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)pentanoylamino]butanoic acid
Manual Xref Database
HMDB0242443 HMDB
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