DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:20 UTC
Update Date	2025-03-21 18:39:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00125455
Frequency	20.5
Structure
Chemical Formula	C₁₈H₂₇N₅O₆
Molecular Mass	409.1961
SMILES	NC(CCCNc1nc2cccn(CCC(O)CC(O)CC(=O)O)c-2n1)C(=O)O
InChI Key	UCPXWTXHHAPJHJ-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	alpha amino acids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	2-halopyridines amino acids amino fatty acids azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids hydroxypyridines imidazoles imidazopyridines medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines organic oxides organopnictogen compounds polyhalopyridines secondary alcohols secondary alkylarylamines
Substituents	fatty acyl carbonyl group carboxylic acid amino acid heterocyclic fatty acid polyhalopyridine fatty acid imidazopyridine medium-chain hydroxy acid beta-hydroxy acid organic oxide aromatic heteropolycyclic compound imidazole organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid 2-halopyridine organoheterocyclic compound azole alcohol azacycle heteroaromatic compound hydroxypyridine hydroxy acid secondary amine amino fatty acid secondary aliphatic/aromatic amine pyridine organic oxygen compound secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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