DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:09 UTC
Update Date	2025-03-25 00:53:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201608
Frequency	0.5
Structure
Chemical Formula	C₂₈H₃₃ClN₂O₆
Molecular Mass	528.2027
SMILES	Cc1c(C(O)=Nc2ccccc2O)c(C(C)C)n(CCC(O)CC(O)CC(=O)O)c1-c1ccc(Cl)cc1
InChI Key	URVLZNPUYPNRFB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	hydroxy acids and derivatives
Subclass	medium-chain hydroxy acids and derivatives
Direct Parent	medium-chain hydroxy acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids aryl chlorides azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboximidic acids carboxylic acids chlorobenzenes halogenated fatty acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids monocarboxylic acids and derivatives organic oxides organochlorides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary alcohols substituted pyrroles
Substituents	fatty acyl carboximidic acid monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid organochloride 1-hydroxy-2-unsubstituted benzenoid fatty acid substituted pyrrole carboxylic acid derivative organohalogen compound medium-chain hydroxy acid propargyl-type 1,3-dipolar organic compound beta-hydroxy acid organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound aryl chloride chlorobenzene alcohol halogenated fatty acid azacycle heteroaromatic compound organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid aryl halide monocarboxylic acid or derivatives organic oxygen compound pyrrole secondary alcohol phenol hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound

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