DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:02 UTC
Update Date	2025-03-25 01:01:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02249456
Frequency	0.5
Structure
Chemical Formula	C₁₆H₁₅NO₈
Molecular Mass	349.0798
SMILES	COc1cc(C2Oc3c(cc(O)c(O)c3[N+](=O)[O-])CC2O)ccc1O
InChI Key	RENLZOWCSLCIDF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	3'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 6-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers anisoles flavan-3-ols hydrocarbon derivatives methoxybenzenes methoxyphenols nitroaromatic compounds organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds oxacyclic compounds phenoxy compounds propargyl-type 1,3-dipolar organic compounds secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid ether 1-benzopyran flavan allyl-type 1,3-dipolar organic compound 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide aromatic heteropolycyclic compound c-nitro compound organonitrogen compound organopnictogen compound chromane organic oxoazanium flavan-3-ol organoheterocyclic compound nitroaromatic compound alcohol benzopyran 6-hydroxyflavonoid organic 1,3-dipolar compound methoxybenzene 3p-methoxyflavonoid-skeleton oxacycle organic oxygen compound anisole 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound organic hyponitrite

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