DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 09:41:39 UTC
Update Date	2025-03-24 20:26:22 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01446666
Frequency	0.9
Structure
Chemical Formula	C₅₃H₇₀N₁₄O₁₄S₂
Molecular Mass	1190.4637
SMILES	N=C(O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccc(O)cc2)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC(=N)O)NC1=O
InChI Key	PUWPVZYUBJBJEM-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 arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboximidic acids carboxylic acids cyclic peptides fatty amides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organopnictogen compounds phenylalanine and derivatives proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides tertiary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl carboximidic acid monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives macrolactam carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives polypeptide tyrosine or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboximidamide carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative primary aliphatic amine benzenoid organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound

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