DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:44:59 UTC
Update Date	2025-03-25 00:48:15 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02167055
Frequency	0.5
Structure
Chemical Formula	C₂₉H₃₁N₃O₃S
Molecular Mass	501.2086
SMILES	CC(C(=O)O)c1ccc(C(O)CCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)cc1
InChI Key	VKUSRVIDHHOTTG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzothiazepines
Subclass	dibenzothiazepines
Direct Parent	dibenzothiazepines
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,3-aminoalcohols amidines amino acids aromatic alcohols aromatic monoterpenoids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids diarylthioethers hydrocarbon derivatives imidolactams monocarboxylic acids and derivatives n-alkylpiperazines organic oxides organopnictogen compounds phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds secondary alcohols trialkylamines
Substituents	aromatic alcohol monoterpenoid monocyclic benzene moiety carbonyl group carboxylic acid amino acid or derivatives amino acid amidine p-cymene carboxylic acid derivative aryl thioether propargyl-type 1,3-dipolar organic compound dibenzothiazepine organic oxide 2-phenylpropanoic-acid piperazine aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound imidolactam tertiary amine diarylthioether alcohol 1,3-aminoalcohol azacycle n-alkylpiperazine tertiary aliphatic amine organic 1,3-dipolar compound monocarboxylic acid or derivatives organic oxygen compound thioether 1,4-diazinane secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound aromatic monoterpenoid

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