DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:27 UTC
Update Date	2025-03-25 00:47:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161194
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₃ClINO₉
Molecular Mass	595.0106
SMILES	NC(Cc1ccc(Oc2ccc(Cl)cc2OC2OC(CO)C(O)C(O)C2O)c(I)c1)C(=O)O
InChI Key	FHHKNEVRNFCJFL-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 alpha amino acids amphetamines and derivatives aryl chlorides aryl iodides carbonyl compounds carboxylic acids chlorobenzenes diarylethers diphenylethers hydrocarbon derivatives iodobenzenes monoalkylamines monocarboxylic acids and derivatives monosaccharides organic oxides organochlorides organoiodides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds phenylpropanoic acids primary alcohols secondary alcohols
Substituents	diaryl ether phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid organochloride monosaccharide organohalogen compound iodobenzene organoiodide saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane primary alcohol organoheterocyclic compound amphetamine or derivatives aryl chloride chlorobenzene alcohol aryl halide oxacycle monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine aryl iodide organic nitrogen compound halobenzene phenoxy compound diphenylether organooxygen compound

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