CHEBI:167796 - Cp-114271

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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 Cp-114271
ChEBI ID CHEBI:167796
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H19F3N2O4S
Net Charge 0
Average Mass 404.400
Monoisotopic Mass 404.10176
InChI InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)/t10-,14+/m1/s1
InChIKey YVIXXPCJZAUQHJ-YGRLFVJLSA-N
SMILES S1C=C(N=C1C(F)(F)F)[C@@H](O)CN[C@@H](CC2=CC=C(OCC(O)=O)C=C2)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Cp-114271 (CHEBI:167796) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[2-(triluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid
Manual Xref Database
8128655 ChemSpider
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Registry Number Type Source
162326-86-5 CAS Registry Number ChemIDplus