DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:49:20 UTC
Update Date	2025-03-25 01:11:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02314351
Frequency	0.5
Structure
Chemical Formula	C₄₁H₅₃N₉O₁₃S₂
Molecular Mass	943.3204
SMILES	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(N)C(=O)NC(C(=O)OCc2ccccc2)=C(C(=O)O)C(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
InChI Key	GUMCADOUGGZGGG-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 acids azacyclic compounds benzyloxycarbonyls beta amino acids and derivatives carboxylic acids cyclic ketones cyclic peptides dicarboxylic acids and derivatives enoate esters fatty amides hydrocarbon derivatives lactams monoalkylamines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides secondary carboxylic acid amides vinylogous amides
Substituents	benzyloxycarbonyl primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid cyclic ketone alpha-amino acid or derivatives carboxylic acid derivative ketone alpha,beta-unsaturated carboxylic ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound enoate ester vinylogous amide polypeptide azacycle carboxamide group beta amino acid or derivatives secondary carboxylic acid amide organic oxygen compound cyclic alpha peptide organic disulfide carboxylic acid ester dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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