DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:01 UTC
Update Date	2025-03-25 00:45:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02151178
Frequency	0.5
Structure
Chemical Formula	C₂₀H₃₄N₇O₅+
Molecular Mass	452.2616
SMILES	N=C(N)NCCCC(N)C(=O)NC(Cc1ccc[n+](CCCCC(N)C(=O)O)c1)C(=O)O
InChI Key	HTFSHDDIMTTXAC-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	dipeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amino fatty acids arginine and derivatives azacyclic compounds carbonyl compounds carboximidamides carboxylic acids dicarboxylic acids and derivatives guanidines heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxypyridines imines medium-chain fatty acids monoalkylamines n-acyl amines n-acyl-alpha amino acids organic cations organic oxides organopnictogen compounds secondary carboxylic acid amides
Substituents	fatty acyl carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid guanidine imine fatty amide fatty acid alpha-amino acid or derivatives organic oxide arginine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid organic cation organoheterocyclic compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound hydroxypyridine carboximidamide carboxamide group amino fatty acid n-acyl-amine alpha-dipeptide secondary carboxylic acid amide pyridine organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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