CHEBI:189503 - Ethyl {(1s,4s,5s)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate

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ChEBI Name Ethyl {(1s,4s,5s)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate
ChEBI ID CHEBI:189503
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30N2O3
Net Charge 0
Average Mass 358.482
Monoisotopic Mass 358.22564
InChI InChI=1S/C21H30N2O3/c1-5-26-20(24)12-17-11-19(14(2)3)18(10-15(17)4)13-23-21(25)16-6-8-22-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H,23,25)/t17-,18-,19-/m0/s1
InChIKey BSTZJININODUKU-FHWLQOOXSA-N
SMILES O(C(=O)C[C@@H]1C[C@H]([C@@H](C=C1C)CNC(=O)C2=CC=NC=C2)C(C)C)CC
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in leaf sheath (BTO:0005094). See: MetaboLights Study
ChEBI Ontology
Outgoing Ethyl {(1s,4s,5s)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate (CHEBI:189503) is a monoterpenoid (CHEBI:25409)
IUPAC Name
ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-4-carbonylamino)methyl]cyclohex-2-en-1-yl]acetate
Manual Xref Database
22937344 ChemSpider
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