DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 13:32:21 UTC
Update Date	2025-03-24 22:07:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01996126
Frequency	0.6
Structure
Chemical Formula	C₅₅H₈₀N₁₄O₁₃S
Molecular Mass	1176.575
SMILES	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)O
InChI Key	PRXGXMSAQHPASS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboxylic acids dialkylthioethers dicarboxylic acids and derivatives guanidines heteroaromatic compounds hydrocarbon derivatives hydroxy fatty acids imidazoles isoleucine and derivatives methionine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organopnictogen compounds peptides phenylalanine and derivatives proline and derivatives propargyl-type 1,3-dipolar organic compounds pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides thia fatty acids tyrosine and derivatives valine and derivatives
Substituents	monocyclic benzene moiety carboxylic acid alpha-amino acid or derivatives alpha peptide organonitrogen compound alpha-amino acid hydroxy fatty acid isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide tyrosine or derivatives alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether valine or derivatives heteroaromatic compound organic 1,3-dipolar compound n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether methionine or derivatives aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid organosulfur compound carboxylic acid derivative propargyl-type 1,3-dipolar organic compound organic oxide imidazole tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives azole proline or derivatives carboximidamide carboxamide group n-acyl-amine thia fatty acid phenylalanine or derivatives organic oxygen compound benzenoid organic nitrogen compound organooxygen compound

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