DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:41 UTC
Update Date	2025-03-25 01:02:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02253190
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₂ClNO₈
Molecular Mass	333.0251
SMILES	O=C(O)C1OC(Oc2ccc([N+](=O)[O-])cc2)C(Cl)C(O)C1O
InChI Key	JOQSGGDTGGNSGT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	pyrans
Subclass	pyran carboxylic acids and derivatives
Direct Parent	pyran carboxylic acids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols acetals alkyl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chlorohydrins hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organochlorides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds propargyl-type 1,3-dipolar organic compounds secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid chlorohydrin aromatic heteromonocyclic compound alkyl chloride organochloride allyl-type 1,3-dipolar organic compound monosaccharide carboxylic acid derivative organohalogen compound organic nitro compound propargyl-type 1,3-dipolar organic compound beta-hydroxy acid saccharide organic oxide acetal c-nitro compound organonitrogen compound organopnictogen compound alkyl halide organic oxoazanium oxane 1,2-diol nitrobenzene nitroaromatic compound alcohol pyran carboxylic acid or derivatives halohydrin organic 1,3-dipolar compound hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound organooxygen compound organic hyponitrite

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