DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:57:17 UTC
Update Date	2025-03-25 00:52:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02194977
Frequency	0.5
Structure
Chemical Formula	C₃₁H₃₉NO₆
Molecular Mass	521.2777
SMILES	CCCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CCC(O)CC(O)CC(=O)O)c1C(C)C
InChI Key	WLROZUAYWPNERD-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	amino fatty acids azacyclic compounds benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids organic oxides organonitrogen compounds organopnictogen compounds pyrrole carboxylic acids and derivatives secondary alcohols substituted pyrroles vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound pyrrole-3-carboxylic acid or derivatives heterocyclic fatty acid fatty acid substituted pyrrole carboxylic acid derivative medium-chain hydroxy acid beta-hydroxy acid organic oxide organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol vinylogous amide azacycle heteroaromatic compound amino fatty acid organic oxygen compound carboxylic acid ester pyrrole secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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