MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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apocynin

	Properties	Image
MNX_ID	MNXM42425
reference	chebi:2781
formula	C₉H₁₀O₃
global charge	0
mol weight	166.176
InChIKey	DFYRUELUNQRZTB-UHFFFAOYSA-N
InChI	InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
SMILES	COC1=C(O)C=CC(C(C)=O)=C1

MNX internals

InChI (mnx)	InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
SMILES (mnx)	[CH3:1][C:6]([C:7]1=[CH:5][C:9]([O:12][CH3:2])=[C:8]([OH:11])[CH:4]=[CH:3]1)=[O:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:2781 chebi:2781 DFYRUELUNQRZTB-UHFFFAOYSA-N	apocynin 1-(4-Hydroxy-3-methoxyphenyl)ethanone 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one 4'-hydroxy-3'-methoxyacetophenone 4-Acetyl-2-methoxyphenol 4-Hydroxy-3-methoxyphenyl methyl ketone Acetoguaiacon Acetoguaiacone Acetovanillone Apocynin
hmdb:HMDB0247918 DFYRUELUNQRZTB-UHFFFAOYSA-N	Acetovanillone 1-(4-Hydroxy-3-methoxyphenyl)ethanone 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one 2-Methoxy-4-acetylphenol 3'-Methoxy-4'-hydroxyacetophenone 3'-methoxy-4'-hydroxyacetophenone 3-Methoxy-4-hydroxyphenylethanone 4'-Hydroxy-3'-methoxyacetophenone 4'-hydroxy-3'-methoxyacetophenone 4-Acetyl-2-methoxyphenol 4-Acetylguaiacol 4-Hydroxy-3-methoxyacetophenone 4-Hydroxy-3-methoxyphenyl methyl ketone Acetoguaiacol Acetoguaiacon Acetoguaiacone Acetoguaicone Apocynin Apocynine apocynin
seed.compound:cpd08234 seedM:cpd08234 kegg.compound:C11380 keggC:C11380 DFYRUELUNQRZTB-UHFFFAOYSA-N	Apocynin Acetovanillone
metacyc.compound:CPD-25120 metacycM:CPD-25120 DFYRUELUNQRZTB-UHFFFAOYSA-N	apocynin 1-(4-Hydroxy-3-methoxyphenyl)ethanone 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one 4'-hydroxy-3'-methoxyacetophenone 4-Acetyl-2-methoxyphenol 4-Hydroxy-3-methoxyphenyl methyl ketone Acetoguaiacon Acetoguaiacone Acetovanillone
envipath:...ac8e092eefb7 envipathM:...ac8e092eefb7 envipath:...ad7e1d98b1b6 envipathM:...ad7e1d98b1b6 DFYRUELUNQRZTB-UHFFFAOYSA-N	compound 0288739
keggC:M_C11380 seedM:M_cpd08234	secondary/obsolete/fantasy identifier