DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:09:24 UTC
Update Date	2025-03-25 00:57:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02223122
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₃N₃O₆S
Molecular Mass	457.1308
SMILES	NC(CCCNC(=O)c1ccc(Nc2cccc3cccc(S(=O)(=O)O)c23)cc1)C(=O)O
InChI Key	ICSGECJYWSLMGL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	naphthalenes
Subclass	naphthalene sulfonic acids and derivatives
Direct Parent	1-naphthalene sulfonic acids and derivatives
Geometric Descriptor	aromatic homopolycyclic compounds
Alternative Parents	1-naphthalene sulfonates 1-sulfo,2-unsubstituted aromatic compounds alpha amino acids amino acids arylsulfonic acids and derivatives benzamides benzoyl derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organopnictogen compounds organosulfonic acids secondary amines secondary carboxylic acid amides sulfonyls
Substituents	organosulfonic acid or derivatives monocyclic benzene moiety carbonyl group carboxylic acid amino acid or derivatives amino acid organosulfonic acid benzoyl alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative benzamide 1-naphthalene sulfonic acid or derivatives 1-naphthalene sulfonate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound 1-sulfo,2-unsubstituted aromatic compound benzoic acid or derivatives aromatic homopolycyclic compound secondary amine carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives naphthalene sulfonate hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound amine

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