Met000912: URB447
Metabolite Information
Name
URB447
IUPAC Name
[4-amino-1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylpyrrol-3-yl]-phenylmethanone
Molecular Formula
C25H21ClN2O
Molecular Weight
400.9
Exact Mass
400.134241
SMILES
CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4
InChIKey
KGXYGMKEFDUWNB-UHFFFAOYSA-N
InChI
InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Carbonyl compounds
Crops containing this metabolite
leonurus
Metabolite Spectrum Accession Label