DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:03:27 UTC
Update Date	2025-03-25 00:33:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02070126
Frequency	0.6
Structure
Chemical Formula	C₁₅H₁₁I₄NO₈S
Molecular Mass	872.6384
SMILES	NC(Cc1cc(I)c(O)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c1I)C(=O)O
InChI Key	CYLBJJZBGHHQKW-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	tyrosine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids amphetamines and derivatives aryl iodides carbonyl compounds carboxylic acids diarylethers diphenylethers halophenols hydrocarbon derivatives iodobenzenes m-iodophenols monoalkylamines monocarboxylic acids and derivatives o-iodophenols organic oxides organoiodides organonitrogen compounds organopnictogen compounds phenol ethers phenoxy compounds phenylalanine and derivatives phenylpropanoic acids phenylsulfates sulfuric acid monoesters
Substituents	diaryl ether phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid 3-phenylpropanoic-acid organohalogen compound iodobenzene organoiodide phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate amphetamine or derivatives 3-halophenol organic sulfuric acid or derivatives tyrosine or derivatives 2-iodophenol aryl halide aromatic homomonocyclic compound 2-halophenol monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfate-ester phenol hydrocarbon derivative benzenoid primary aliphatic amine aryl iodide organic nitrogen compound halobenzene phenoxy compound sulfuric acid ester 3-iodophenol diphenylether organooxygen compound

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