DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:22:02 UTC
Update Date	2025-03-21 18:37:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00115277
Frequency	22.9
Structure
Chemical Formula	C₂₀H₂₇N₃O₆
Molecular Mass	405.19
SMILES	CC(C)c1c(C(O)=Nc2ccccc2O)cnn1CCC(O)CC(O)CC(=O)O
InChI Key	PWRZYRVHRAGAKY-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 amino fatty acids azacyclic compounds benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboximidic acids carboxylic acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds pyrazoles secondary alcohols
Substituents	fatty acyl carboximidic acid monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid 1-hydroxy-2-unsubstituted benzenoid fatty acid carboxylic acid derivative medium-chain hydroxy acid pyrazole 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 azole alcohol azacycle heteroaromatic compound organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid amino fatty acid monocarboxylic acid or derivatives organic oxygen compound secondary alcohol phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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