DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:31 UTC
Update Date	2025-03-25 01:01:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252852
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₂O₅
Molecular Mass	282.1216
SMILES	NC(CCCCNc1c(O)cccc1C(=O)O)C(=O)O
InChI Key	PEKMAMWDHJRHBD-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	hydroxybenzoic acid derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids amino acids amino fatty acids benzoic acids benzoyl derivatives carbocyclic fatty acids carbonyl compounds dicarboxylic acids and derivatives hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines organic oxides organopnictogen compounds phenylalkylamines secondary alkylarylamines vinylogous amides
Substituents	fatty acyl carbocyclic fatty acid carbonyl group carboxylic acid amino acid or derivatives amino acid benzoyl 1-hydroxy-2-unsubstituted benzenoid fatty acid alpha-amino acid or derivatives carboxylic acid derivative medium-chain hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid 1-carboxy-2-haloaromatic compound benzoic acid vinylogous amide 1-hydroxy-4-unsubstituted benzenoid secondary amine amino fatty acid secondary aliphatic/aromatic amine hydroxybenzoic acid aromatic homomonocyclic compound organic oxygen compound dicarboxylic acid or derivatives phenylalkylamine phenol hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine organooxygen compound

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