CHEBI:168257 - M2 di-hydroxylated metabolite

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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 M2 di-hydroxylated metabolite
ChEBI ID CHEBI:168257
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H28FN3O3
Net Charge 0
Average Mass 425.504
Monoisotopic Mass 425.21147
InChI InChI=1S/C24H28FN3O3/c1-26-24(31)23(30)17-14-21-19(22(29)15-17)9-13-28(21)18-7-11-27(12-8-18)10-6-16-4-2-3-5-20(16)25/h2-5,9,13-15,18,23,29-30H,6-8,10-12H2,1H3,(H,26,31)
InChIKey KMSSEFLPBNDJAH-UHFFFAOYSA-N
SMILES FC=1C(CCN2CCC(N3C4=C(C=C3)C(O)=CC(=C4)C(O)C(=O)NC)CC2)=CC=CC1
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing M2 di-hydroxylated metabolite (CHEBI:168257) is a indoles (CHEBI:24828)
IUPAC Name
2-[1-[1-[2-(2-luorophenyl)ethyl]piperidin-4-yl]-4-hydroxyindol-6-yl]-2-hydroxy-N-methylacetamide
Manual Xrefs Databases
35031835 ChemSpider
HMDB0061046 HMDB
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