DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:58 UTC
Update Date	2025-03-25 00:54:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02203441
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₁NO₉S
Molecular Mass	333.0155
SMILES	O=C(O)CC(Nc1ccc(S(=O)(=O)O)cc1C(=O)O)C(=O)O
InChI Key	GATAPIBXZIRXHD-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	aspartic acid and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-sulfo,2-unsubstituted aromatic compounds 3-sulfobenzoic acids alpha amino acids amino acids arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzoyl derivatives carbonyl compounds hydrocarbon derivatives organic oxides organopnictogen compounds organosulfonic acids phenylalkylamines secondary alkylarylamines sulfonyls tricarboxylic acids and derivatives vinylogous amides
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid amino acid sulfobenzoic acid organosulfonic acid benzoyl tricarboxylic acid or derivatives benzenesulfonate organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 3-sulfobenzoic acid 1-carboxy-2-haloaromatic compound benzoic acid benzenesulfonyl group vinylogous amide 1-sulfo,2-unsubstituted aromatic compound benzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aromatic homomonocyclic compound sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives aspartic acid or derivatives phenylalkylamine hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound

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