DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:39 UTC
Update Date	2025-03-25 00:53:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202720
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₁NO₉
Molecular Mass	395.1216
SMILES	O=C(O)CN=C(O)CCCCC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
InChI Key	IOOAEZKCPKVUQN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	cinnamic acids and derivatives
Subclass	hydroxycinnamic acids and derivatives
Direct Parent	hydroxycinnamic acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alpha amino acids benzene and substituted derivatives carbonyl compounds carboximidic acids carboxylic acids enoate esters fatty acid esters hydrocarbon derivatives organic oxides organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds tricarboxylic acids and derivatives
Substituents	fatty acyl carboximidic acid monocyclic benzene moiety carbonyl group carboxylic acid 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives alpha-amino acid or derivatives carboxylic acid derivative propargyl-type 1,3-dipolar organic compound alpha,beta-unsaturated carboxylic ester organic oxide organonitrogen compound alpha-amino acid organopnictogen compound enoate ester organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid hydroxycinnamic acid aromatic homomonocyclic compound fatty acid ester organic oxygen compound carboxylic acid ester phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound

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