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

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scoparone

	Properties	Image
MNX_ID	MNXM81646
reference	chebi:9055
formula	C₁₁H₁₀O₄
global charge	0
mol weight	206.197
InChIKey	GUAFOGOEJLSQBT-UHFFFAOYSA-N
InChI	InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
SMILES	COC1=C(OC)C=C2OC(=O)C=CC2=C1

MNX internals

InChI (mnx)	InChI=1/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
SMILES (mnx)	[CH3:1][O:13][C:9]1=[C:10]([O:14][CH3:2])[CH:6]=[C:8]2[C:7](=[CH:5]1)[CH:3]=[CH:4][C:11](=[O:12])[O:15]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9055 chebi:9055 GUAFOGOEJLSQBT-UHFFFAOYSA-N	scoparone 6,7-dimethoxy-2H-1-benzopyran-2-one 6,7-dimethoxy-2H-chromen-2-one 6,7-dimethoxybenzopyran-2-one 6,7-dimethoxycoumarin 6,7-dimethylesculetin O,O-dimethylesculetin O-methylisoscopoletin O-methylscopoletin aesculetin dimethyl ether escoparone esculetin 6,7-dimethyl ether esculetin dimethyl ether scoparon scopoletin methyl ether scopoletin monomethyl ether
hmdb:HMDB0030818 GUAFOGOEJLSQBT-UHFFFAOYSA-N	Scoparone 6,7-Dimethoxy-2-benzopyrone 6,7-Dimethoxy-2H-1-benzopyran-2-one 6,7-Dimethoxy-2H-chromen-2-one 6,7-Dimethoxy-benzopyran-2-one 6,7-Dimethoxy-coumarin 6,7-Dimethoxybenzopyran-2-one 6,7-Dimethoxycoumarin 6,7-Dimethylesculetin 6,7-dimethoxy-2H-chromen-2-one Aesculetin dimethyl ether Benzopyran-2-one, 6,7-dimethoxy- (9ci) Dimethyl esculetin Dimethylaesculetin Escoparone Esculetin 6,7-dimethyl ether Esculetin dimethyl ether O,O-Dimethylesculetin O-Methylisoscopoletin O-Methylscopoletin Scoparin? Scoparon Scopoletin methyl ether scoparone
sabiork.compound:11401 sabiorkM:11401 GUAFOGOEJLSQBT-UHFFFAOYSA-N	Scoparone 6,7-Dimethoxychromen-2-one
kegg.compound:C09311 keggC:C09311 GUAFOGOEJLSQBT-UHFFFAOYSA-N	Scoparone 6,7-Dimethoxycoumarin
seed.compound:cpd06206 seedM:cpd06206 GUAFOGOEJLSQBT-UHFFFAOYSA-N	Scoparone 6,7-Dimethoxycoumarin 6,7-Dimethylesculetin 6,7-dimethoxycoumarin 6,7-dimethylesculetin Escoparone Scoparon scoparon scoparone
metacyc.compound:CPD-14452 metacycM:CPD-14452 GUAFOGOEJLSQBT-UHFFFAOYSA-N	scoparone 6,7-Dimethylesculetin 6,7-dimethoxycoumarin Escoparone Scoparon
hmdb:HMDB30818 keggC:M_C09311 seedM:M_cpd06206	secondary/obsolete/fantasy identifier