DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:31:10 UTC
Update Date	2025-03-21 18:41:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00136715
Frequency	18.3
Structure
Chemical Formula	C₁₈H₃₁N₅O₅S
Molecular Mass	429.2046
SMILES	CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCCCC(N)C(=O)O)o1
InChI Key	RWOYZLJIKMJSRZ-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	alpha amino acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	amino acids aralkylamines c-nitro compounds carbonyl compounds carboxylic acids dialkylamines dialkylthioethers fatty acyls furans heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds oxacyclic compounds propargyl-type 1,3-dipolar organic compounds sulfenyl compounds trialkylamines
Substituents	fatty acyl furan carbonyl group carboxylic acid aromatic heteromonocyclic compound amino acid heterocyclic fatty acid allyl-type 1,3-dipolar organic compound organosulfur compound medium-chain hydroxy acid aralkylamine organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid organic oxoazanium tertiary amine organoheterocyclic compound secondary aliphatic amine sulfenyl compound dialkylthioether heteroaromatic compound tertiary aliphatic amine organic 1,3-dipolar compound secondary amine oxacycle monocarboxylic acid or derivatives organic oxygen compound thioether hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine organooxygen compound organic hyponitrite

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