DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:18 UTC
Update Date	2025-03-25 00:45:52 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02151822
Frequency	0.5
Structure
Chemical Formula	C₂₀H₃₀N₄O₈S₂
Molecular Mass	518.1505
SMILES	NC(CCC(=O)NC(NC(Cc1ccccc1)C(=O)O)C(O)CSSCC(N)C(=O)O)C(=O)O
InChI Key	AXSCEHQIZHVRAG-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	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acids amino acids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids cysteine and derivatives dialkylamines dialkyldisulfides glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines organic oxides organopnictogen compounds phenylpropanoic acids secondary alcohols secondary carboxylic acid amides sulfenyl compounds tricarboxylic acids and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid amino acid fatty amide tricarboxylic acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives alcohol secondary aliphatic amine sulfenyl compound secondary amine carboxamide group n-acyl-amine aromatic homomonocyclic compound secondary carboxylic acid amide dialkyldisulfide phenylalanine or derivatives organic oxygen compound organic disulfide cysteine or derivatives secondary alcohol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound amine

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