DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:19 UTC
Update Date	2025-03-25 01:01:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250133
Frequency	0.5
Structure
Chemical Formula	C₁₀H₁₃NO₈S₃
Molecular Mass	370.9803
SMILES	CSCCNc1c(C(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChI Key	DTXWJECUVUCENO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonic acids and derivatives
Direct Parent	3-sulfobenzoic acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 1-sulfo,2-unsubstituted aromatic compounds amino acids arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzoyl derivatives dialkylthioethers hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organooxygen compounds organopnictogen compounds organosulfonic acids phenylalkylamines secondary alkylarylamines sulfenyl compounds sulfonyls vinylogous amides
Substituents	organosulfonic acid or derivatives carboxylic acid amino acid or derivatives amino acid organosulfonic acid benzoyl organosulfur compound carboxylic acid derivative organic oxide organonitrogen compound organopnictogen compound 3-sulfobenzoic acid 1-carboxy-2-haloaromatic compound benzoic acid benzenesulfonyl group vinylogous amide sulfenyl compound 1-sulfo,2-unsubstituted aromatic compound dialkylthioether benzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aromatic homomonocyclic compound monocarboxylic acid or derivatives sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives thioether phenylalkylamine hydrocarbon derivative organic nitrogen compound amine organooxygen compound

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