DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:20:33 UTC
Update Date	2025-03-25 01:01:18 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02248379
Frequency	0.5
Structure
Chemical Formula	C₂₁H₃₃N₅O₉
Molecular Mass	499.2278
SMILES	N=C(N)NCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Key	NVBSFUWBIMVYTF-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	peptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acetals alpha amino acid amides alpha amino acids alpha-amino acyl ester of carbohydrates amphetamines and derivatives arginine and derivatives benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acid esters fatty acid esters guanidines hydrocarbon derivatives imines monoalkylamines monocarboxylic acids and derivatives monosaccharides n-acyl amines n-acyl-alpha amino acids organic oxides organopnictogen compounds oxacyclic compounds oxanes phenylalanine and derivatives primary alcohols secondary alcohols secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group aromatic heteromonocyclic compound guanidine imine fatty amide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alpha-amino acid or derivatives alpha peptide saccharide organic oxide acetal arginine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound oxane primary alcohol organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives alcohol tyrosine or derivatives alpha-amino acid amide alpha-amino acid ester n-acyl-alpha-amino acid carboximidamide carboxamide group n-acyl-amine oxacycle secondary carboxylic acid amide fatty acid ester monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound carboxylic acid ester alpha-amino acyl ester of carbohydrate secondary alcohol phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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