DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:16 UTC
Update Date	2025-03-25 00:54:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206396
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₇N₂O₆S+
Molecular Mass	305.0802
SMILES	NC(CCC(O)C[n+]1cccc(S(=O)(=O)O)c1)C(=O)O
InChI Key	KJRQHCDSMHLCJB-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-sulfo,2-unsubstituted aromatic compounds arylsulfonic acids and derivatives azacyclic compounds carbonyl compounds carboxylic acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids hydroxypyridines medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives organic cations organic oxides organonitrogen compounds organopnictogen compounds organosulfonic acids secondary alcohols sulfonyls
Substituents	fatty acyl organosulfonic acid or derivatives carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid organosulfonic acid fatty acid organosulfur compound medium-chain hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid organic cation organoheterocyclic compound alcohol 1-sulfo,2-unsubstituted aromatic compound azacycle heteroaromatic compound hydroxypyridine monocarboxylic acid or derivatives sulfonyl pyridine organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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