DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:12:29 UTC
Update Date	2025-03-25 00:58:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02229824
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₈N₂O₉
Molecular Mass	464.1795
SMILES	CCCC=CC=CC(=O)NCC(=O)Nc1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	NWDSALITAVXLTB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alpha amino acid amides alpha amino acids anilides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides n-acyl amines n-acyl-alpha amino acids n-arylamides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols secondary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound o-glucuronide monosaccharide n-arylamide alpha-amino acid or derivatives carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol pyran carboxylic acid or derivatives alpha-amino acid amide n-acyl-alpha-amino acid hydroxy acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid anilide oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives pyran secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound

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