DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:05:15 UTC
Update Date	2025-03-21 18:28:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00074742
Frequency	39.7
Structure
Chemical Formula	C₁₆H₂₀NO₃S+
Molecular Mass	306.1158
SMILES	Cc1c(CCO)sc[n+]1Cc1ccc(C(C)C(=O)O)cc1
InChI Key	BVDISVVTYXSSBB-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	phenylpropanoic acids
Subclass	phenylpropanoic acids
Direct Parent	phenylpropanoic acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4,5-disubstituted thiazoles alcohols and polyols aromatic monoterpenoids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monocyclic monoterpenoids organic cations organic oxides organonitrogen compounds organopnictogen compounds
Substituents	monoterpenoid monocyclic benzene moiety carbonyl group monocyclic monoterpenoid carboxylic acid aromatic heteromonocyclic compound p-cymene carboxylic acid derivative organic oxide 2-phenylpropanoic-acid organonitrogen compound organopnictogen compound organic cation organoheterocyclic compound azole alcohol azacycle heteroaromatic compound 4,5-disubstituted 1,3-thiazole monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound thiazole organooxygen compound aromatic monoterpenoid

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