DeepMet

Record Information
HMDB Status	expected
Creation Date	2024-02-20 23:33:50 UTC
Update Date	2025-03-21 17:56:23 UTC
HMDB ID	HMDB0304810
Metabolite Identification
DeepMet ID	DMID00001072
Name	Pro-Ile
Frequency	5408.6
Structure
Chemical Formula	C₁₁H₂₀N₂O₃
Molecular Mass	228.1474
SMILES	CCC(C)C(NC(=O)C1CCCN1)C(=O)O
InChI Key	OCYROESYHWUPBP-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	dipeptides
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amino acids azacyclic compounds carbonyl compounds carboxylic acids dialkylamines heterocyclic fatty acids hydrocarbon derivatives isoleucine and derivatives methyl-branched fatty acids monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides
Substituents	fatty acyl carbonyl group carboxylic acid amino acid or derivatives amino acid heterocyclic fatty acid fatty acid alpha-amino acid or derivatives organic oxide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives secondary aliphatic amine methyl-branched fatty acid alpha-amino acid amide azacycle n-acyl-alpha-amino acid secondary amine carboxamide group branched fatty acid alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives pyrrolidine carboxylic acid or derivatives organic oxygen compound hydrocarbon derivative organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound amine

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