DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 07:42:12 UTC
Update Date	2025-03-24 22:19:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01159397
Frequency	1.2
Structure
Chemical Formula	C₄₁H₆₆N₁₂O₉S
Molecular Mass	902.4796
SMILES	CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)O
InChI Key	WSMULLMLPGSRRM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dialkylthioethers glutamine and derivatives guanidines hydrocarbon derivatives imines methionine and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organopnictogen compounds peptides phenylalanine and derivatives primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides thia fatty acids
Substituents	monocyclic benzene moiety carboxylic acid glutamine or derivatives alpha-amino acid or derivatives alpha peptide organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether methionine or derivatives hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine organosulfur compound carboxylic acid derivative organic oxide tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives proline or derivatives carboximidamide carboxamide group n-acyl-amine monocarboxylic acid or derivatives thia fatty acid phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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