DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:30:51 UTC
Update Date	2025-03-21 18:41:46 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00136007
Frequency	18.4
Structure
Chemical Formula	C₁₃H₁₇ClN₄O₈
Molecular Mass	392.0735
SMILES	Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1OC(CCl)C(O)C1O
InChI Key	BFYAGBDHTFWUHW-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	aspartic acid and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols 2-heteroaryl carboxamides alkyl chlorides alpha amino acids amino acids azacyclic compounds carbonyl compounds carbonylimidazoles carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles monosaccharides n-acyl-alpha amino acids n-substituted imidazoles organic oxides organochlorides organopnictogen compounds oxacyclic compounds primary amines secondary alcohols secondary carboxylic acid amides tetrahydrofurans vinylogous amides
Substituents	carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid alkyl chloride organochloride monosaccharide organohalogen compound 2-heteroaryl carboxamide saccharide organic oxide imidazole organonitrogen compound alpha-amino acid organopnictogen compound alkyl halide imidazole-4-carbonyl group organoheterocyclic compound azole 1,2-diol n-substituted imidazole n-acyl-alpha amino acid or derivatives alcohol vinylogous amide azacycle n-acyl-alpha-amino acid tetrahydrofuran heteroaromatic compound carboxamide group oxacycle secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary amine organic nitrogen compound amine organooxygen compound

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