DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:28 UTC
Update Date	2025-03-25 00:47:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161207
Frequency	0.5
Structure
Chemical Formula	C₂₀H₂₅NO₁₃
Molecular Mass	487.1326
SMILES	NC(Cc1ccc(OC(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)C(=O)O)cc1)C(=O)O
InChI Key	KMWYXIAALNCTGZ-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	phenylalanine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alkyl aryl ethers alpha amino acids amphetamines and derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids fatty acid esters glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds phenoxyacetic acid derivatives phenylpropanoic acids pyran carboxylic acids secondary alcohols tetracarboxylic acids and derivatives
Substituents	fatty acyl phenol ether monocyclic benzene moiety phenoxyacetate carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid o-glucuronide monosaccharide alkyl aryl ether pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound amphetamine or derivatives alcohol pyran carboxylic acid or derivatives tetracarboxylic acid or derivatives hydroxy acid oxacycle fatty acid ester phenylalanine or derivatives organic oxygen compound pyran carboxylic acid ester secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound organooxygen compound

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