DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:43 UTC
Update Date	2025-03-25 00:53:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200641
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₃BrO₆
Molecular Mass	379.9896
SMILES	COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2Br)cc1O
InChI Key	BKZCUCXPZZBLDG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	4'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers alkyl bromides alpha-haloketones anisoles aryl alkyl ketones chromones flavanones hydrocarbon derivatives methoxybenzenes methoxyphenols organic oxides organobromides oxacyclic compounds phenoxy compounds vinylogous acids
Substituents	phenol ether monocyclic benzene moiety ether aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether organohalogen compound ketone organic oxide chromone aromatic heteropolycyclic compound chromane alpha-haloketone alkyl halide organoheterocyclic compound benzopyran 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene alkyl bromide 3'-hydroxyflavonoid oxacycle vinylogous acid organic oxygen compound anisole 7-hydroxyflavonoid organobromide 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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