aleplasinin (CHEBI:230707)

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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	aleplasinin

ChEBI ID	CHEBI:230707

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C28H27NO3

Net Charge

Average Mass

425.528

Monoisotopic Mass

425.19909

InChI

InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)

InChIKey

HSXLMAFNWCSZGP-UHFFFAOYSA-N

SMILES

O=C(C=1C2=C(N(CC3=CC=C(C(C)(C)C)C=C3)C1)C=CC(=C2)C=4C=C(C=CC4)C)C(O)=O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in feces (BTO:0000440). See: MetaboLights Study

ChEBI Ontology
Outgoing	aleplasinin (CHEBI:230707) is a organic molecular entity (CHEBI:50860)

IUPAC Name

2-[1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)indol-3-yl]-2-oxoacetic acid