DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:15 UTC
Update Date	2025-03-21 18:39:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00125233
Frequency	20.5
Structure
Chemical Formula	C₁₉H₂₃N₇O₆
Molecular Mass	445.171
SMILES	NC1=NC(=O)C2=C(NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N1)N2
InChI Key	XFMVPIJWCIVSAG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	glutamic acid and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alpha amino acids amino acids azacyclic compounds azirines benzoyl derivatives carbonyl compounds carboximidamides carboxylic acids dialkylamines dicarboxylic acids and derivatives guanidines hippuric acids and derivatives hydrocarbon derivatives n-acyl-alpha amino acids n-acylimines organic oxides organopnictogen compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines secondary carboxylic acid amides vinylogous amides
Substituents	n-acylimine monocyclic benzene moiety carbonyl group carboxylic acid amino acid guanidine benzoyl benzamide propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives vinylogous amide secondary aliphatic amine azacycle n-acyl-alpha-amino acid hippuric acid or derivatives benzoic acid or derivatives organic 1,3-dipolar compound glutamic acid or derivatives carboximidamide secondary amine carboxamide group secondary aliphatic/aromatic amine secondary carboxylic acid amide organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound azirine

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