DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 05:10:31 UTC
Update Date	2025-03-24 14:13:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00795528
Frequency	1.9
Structure
Chemical Formula	C₄₉H₇₅N₁₃O₁₂
Molecular Mass	1037.5658
SMILES	CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O
InChI Key	XSCMQRYZSJITLG-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 carboxylic acids guanidines hydrocarbon derivatives imines isoleucine 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 proline and derivatives pyrrolidinecarboxamides secondary alcohols secondary carboxylic acid amides tertiary carboxylic acid amides tyrosine and derivatives
Substituents	monocyclic benzene moiety carboxylic acid alpha-amino acid or derivatives alpha peptide organonitrogen compound alpha-amino acid isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives alcohol polypeptide tyrosine or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives phenol hydrocarbon derivative primary aliphatic amine pyrrolidine-2-carboxamide fatty acyl carbonyl group aromatic heteromonocyclic compound guanidine imine fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid carboxylic acid derivative organic oxide arginine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine amphetamine or derivatives proline or derivatives carboximidamide carboxamide group n-acyl-amine monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound secondary alcohol benzenoid organic nitrogen compound organooxygen compound

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