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

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1-phenyl-1,2-propanedione

	Properties	Image
MNX_ID	MNXM4241
reference	chebi:63552
formula	C₉H₈O₂
global charge	0
mol weight	148.161
InChIKey	BVQVLAIMHVDZEL-UHFFFAOYSA-N
InChI	InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
SMILES	CC(=O)C(=O)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
SMILES (mnx)	[CH3:1][C:7]([C:9]([C:8]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)=[O:11])=[O:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:63552 chebi:63552 BVQVLAIMHVDZEL-UHFFFAOYSA-N	1-phenyl-1,2-propanedione 1-Phenyl-1,2-propanedione 1-phenyl-1,2-dioxopropane 1-phenylpropane-1,2-dione 3-Phenyl-2,3-propanedione Acetyl benzoyl Acetylbenzoyl Benzoyl methyl ketone Benzoylacetyl Methyl phenyl diketone Methyl phenyl glyoxal Methylphenylglyoxal Phenyl methyl diketone Phenylmethyldiketone Pyruvophenone
sabiork.compound:23119 sabiorkM:23119 BVQVLAIMHVDZEL-UHFFFAOYSA-N	1-Phenyl-1,2-propanedione
hmdb:HMDB0035243 BVQVLAIMHVDZEL-UHFFFAOYSA-N	1-Phenyl-1,2-propanedione 1-Phenyl-1,2-dioxopropane 1-Phenyl-1,2-propandione 1-Phenylpropane-1,2-dione 1-phenylpropane-1,2-dione 3-Phenyl-2,3-propanedione Acetyl benzoyl Acetylbenzoyl Benzoyl methyl ketone Benzoylacetyl FEMA 3226 Methyl phenyl diketone Methyl phenyl glyoxal Methylphenylglyoxal Phenyl methyl diketone Phenylmethyldiketone Pyruvophenone acetyl benzoyl
metacyc.compound:CPD-9949 metacycM:CPD-9949 BVQVLAIMHVDZEL-UHFFFAOYSA-N	1-phenyl-1,2-propanedione 1-phenylpropane-1,2-dione
kegg.compound:C17268 keggC:C17268 BVQVLAIMHVDZEL-UHFFFAOYSA-N	Pyruvophenone 1-Phenyl-1,2-propanedione
seed.compound:cpd17457 seedM:cpd17457 BVQVLAIMHVDZEL-UHFFFAOYSA-N	Pyruvophenone 1-Phenyl-1,2-propanedione 1-phenyl-1,2-propanedione 1-phenylpropane-1,2-dione
envipath:...9e92b436aee4 envipathM:...9e92b436aee4 BVQVLAIMHVDZEL-UHFFFAOYSA-N	compound 0048333
hmdb:HMDB35243 keggC:M_C17268 seedM:M_cpd17457	secondary/obsolete/fantasy identifier