DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:45:52 UTC
Update Date	2025-03-21 18:00:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00028670
Frequency	131.1
Structure
Chemical Formula	C₁₈H₂₂N₄O₈
Molecular Mass	422.1438
SMILES	Nc1c(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ncn1C1OC(CO)C(O)C1O
InChI Key	KYRDNHVGGLTPMU-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	tyrosine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-ribosyl-imidazolecarboxamides 2-heteroaryl carboxamides alpha amino acids amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carbonylimidazoles carboxylic acids heteroaromatic compounds hydrocarbon derivatives imidazoles monocarboxylic acids and derivatives monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organopnictogen compounds oxacyclic compounds phenylalanine and derivatives phenylpropanoic acids primary alcohols primary amines secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid monosaccharide 2-heteroaryl carboxamide saccharide organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol vinylogous amide tyrosine or derivatives azacycle n-acyl-alpha-amino acid heteroaromatic compound secondary carboxylic acid amide phenol hydrocarbon derivative primary amine amine carbonyl group imidazole ribonucleoside aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid 1-hydroxy-2-unsubstituted benzenoid organic oxide imidazole organopnictogen compound imidazole-4-carbonyl group primary alcohol amphetamine or derivatives azole n-substituted imidazole tetrahydrofuran carboxamide group 1-ribosyl-imidazolecarboxamide oxacycle monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound secondary alcohol benzenoid organic nitrogen compound organooxygen compound

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