DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:46:14 UTC
Update Date	2025-03-25 01:10:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02307000
Frequency	0.5
Structure
Chemical Formula	C₄₆H₇₀N₁₀O₁₁S₃
Molecular Mass	1034.4388
SMILES	CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)C1=O
InChI Key	RALOAEHRMSRPSL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids azacyclic compounds benzene and substituted derivatives carboxylic acids and derivatives cyclic ketones cyclic peptides dialkylthioethers hydrocarbon derivatives lactams leucine and derivatives methionine and derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids n-acylpyrrolidines organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides sulfenyl compounds tertiary carboxylic acid amides
Substituents	monocyclic benzene moiety lactam alpha-amino acid or derivatives ketone organonitrogen compound alpha-amino acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide alpha-amino acid amide sulfenyl compound azacycle n-acyl-alpha-amino acid dialkylthioether n-substituted-alpha-amino acid secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives thioether organic disulfide methionine or derivatives phenol hydrocarbon derivative primary aliphatic amine 1,3-dicarbonyl compound pyrrolidine-2-carboxamide primary carboxylic acid amide fatty acyl carbonyl group aromatic heteromonocyclic compound fatty amide n-acylpyrrolidine 1-hydroxy-2-unsubstituted benzenoid cyclic ketone organosulfur compound carboxylic acid derivative organic oxide leucine or derivatives tertiary carboxylic acid amide organopnictogen compound pyrrolidine proline or derivatives carboxamide group n-acyl-amine organic oxygen compound cyclic alpha peptide benzenoid organic nitrogen compound organooxygen compound

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