DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:40:22 UTC
Update Date	2025-03-21 17:58:42 UTC
HMDB ID	HMDB0130157
Metabolite Identification
DeepMet ID	DMID00016191
Name	3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
Frequency	264.7
Structure
Chemical Formula	C₁₇H₁₈O₈
Molecular Mass	350.1002
SMILES	COc1cc(C=CC(=O)OC2CC(C(=O)O)=CC(O)C2O)ccc1O
InChI Key	VBJWKEXLVPKYAA-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers anisoles carbonyl compounds carboxylic acids cyclitols and derivatives dicarboxylic acids and derivatives enoate esters fatty acid esters hydrocarbon derivatives methoxybenzenes methoxyphenols organic oxides phenoxy compounds secondary alcohols
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether carboxylic acid derivative alpha,beta-unsaturated carboxylic ester organic oxide 1,2-diol enoate ester alcohol cyclitol or derivatives methoxybenzene hydroxycinnamic acid aromatic homomonocyclic compound fatty acid ester organic oxygen compound anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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