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

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bergapten

	Properties	Image
MNX_ID	MNXM4481
reference	chebi:18293
formula	C₁₂H₈O₄
global charge	0
mol weight	216.192
InChIKey	BGEBZHIAGXMEMV-UHFFFAOYSA-N
InChI	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES	COC1=C2C=COC2=CC2=C1C=CC(=O)O2

MNX internals

InChI (mnx)	InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES (mnx)	[CH3:1][O:14][C:12]1=[C:8]2[CH:4]=[CH:5][O:15][C:9]2=[CH:6][C:10]2=[C:7]1[CH:2]=[CH:3][C:11](=[O:13])[O:16]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9714105 reactomeM:R-ALL-9714105 CHEBI:18293 chebi:18293 BGEBZHIAGXMEMV-UHFFFAOYSA-N	bergapten 4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one 4-methoxy-7H-furo[3,2-g]chromen-7-one 5-Methoxyfuranocoumarin 5-Methoxypsoralen 5-methoxypsoralen 5-methoxypsoralene Bergapten Bergaptene Heraclin Majudin O-Methylbergaptol
kegg.drug:D07521 keggD:D07521 BGEBZHIAGXMEMV-UHFFFAOYSA-N	Bergaptene (DCF) Bergapten Pentaderm (TN)
hmdb:HMDB0030637 BGEBZHIAGXMEMV-UHFFFAOYSA-N	Bergapten 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one 4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one 4-Methoxy-7H-furo[3,2-g]benzopyran-7-one 4-Methoxy-7H-furo[3,2-g]chromen-7-one 4-Methoxy-furo[3,2-g]chromen-7-one 4-methoxy-7H-furo[3,2-g]chromen-7-one 4-methoxyfuro[3,2-g]Benzopyrane-7-one 5 Methoxy psoralen 5 Methoxypsoralen 5-MOP 5-Methoxy psoralen 5-Methoxy-6,7-furanocoumarin 5-Methoxyfuranocoumarin 5-Methoxypsoralen 5-Methoxypsoralen (obsol.) 5-Methoxypsoralene 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone Bergaptan Bergaptene Heraclin Majudin O-Methylbergaptol Pentaderm Psoraderm bergapten
vmhM:bergptn vmhmetabolite:bergptn BGEBZHIAGXMEMV-UHFFFAOYSA-N	Bergapten 4-methoxy-7H-furo[3,2-g]chromen-7-one
seed.compound:cpd01097 seedM:cpd01097 BGEBZHIAGXMEMV-UHFFFAOYSA-N	Bergapten 5-Methoxyfuranocoumarin 5-Methoxypsoralen 5-methoxyfuranocoumarin 5-methoxypsoralen O-Methylbergaptol O-methylbergaptol bergapten
kegg.compound:C01557 keggC:C01557 BGEBZHIAGXMEMV-UHFFFAOYSA-N	Bergapten 5-Methoxyfuranocoumarin 5-Methoxypsoralen O-Methylbergaptol
metacyc.compound:5-METHOXYFURANOCOUMARIN metacycM:5-METHOXYFURANOCOUMARIN BGEBZHIAGXMEMV-UHFFFAOYSA-N	bergapten 5-methoxyfuranocoumarin 5-methoxypsoralen O-methylbergaptol
hmdb:HMDB30637 chebi:12142 chebi:12714 chebi:20599 chebi:2087 chebi:21959 chebi:3067 keggC:M_C01557 keggD:M_D07521 seedM:M_cpd01097 vmhM:M_bergptn	secondary/obsolete/fantasy identifier