DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 11:54:15 UTC
Update Date	2025-03-24 21:23:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID01764097
Frequency	0.7
Structure
Chemical Formula	C₄₄H₆₅N₁₅O₁₁S₂
Molecular Mass	1043.4429
SMILES	N=C(O)CC1NC(=O)C(CC(=N)O)NC(=O)N(C(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C2CSSCC(N)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(Cc3ccccc3)N2)NC1=O
InChI Key	WQTMABJTBJFVBX-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	cyclic peptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amino acids arginine and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboximidamides carboximidic acids carboxylic acids dialkylamines dipeptides guanidines hydrocarbon derivatives imines lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic carbonic acids and derivatives organic disulfides organic oxides organopnictogen compounds secondary carboxylic acid amides
Substituents	fatty acyl carboximidic acid monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound amino acid or derivatives amino acid guanidine imine fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives macrolactam organic oxide arginine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound n-acyl-alpha amino acid or derivatives secondary aliphatic amine carbonic acid derivative azacycle n-acyl-alpha-amino acid carboximidamide secondary amine carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound amine

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