DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:12:35 UTC
Update Date	2025-03-25 00:58:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02230056
Frequency	0.5
Structure
Chemical Formula	C₁₄H₂₃N₃O₃S
Molecular Mass	313.146
SMILES	CCCCC=CC=CC(=O)SCCNC(=C[N+](=O)[O-])NC
InChI Key	RPYSDXPZKNTJOG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acyl thioesters
Direct Parent	fatty acyl thioesters
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	amino acids and derivatives c-nitro compounds carbonyl compounds carbothioic s-esters carboxylic acids and derivatives dialkylamines hydrocarbon derivatives organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds sulfenyl compounds thioesters thiolactones
Substituents	aliphatic acyclic compound carbonyl group amino acid or derivatives allyl-type 1,3-dipolar organic compound organosulfur compound carboxylic acid derivative organic nitro compound carbothioic s-ester propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium fatty acyl thioester thiolactone secondary aliphatic amine thiocarboxylic acid or derivatives sulfenyl compound thiocarboxylic acid ester organic 1,3-dipolar compound secondary amine organic oxygen compound hydrocarbon derivative organic nitrogen compound organooxygen compound amine organic hyponitrite

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