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

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xanthotoxin

	Properties	Image
MNX_ID	MNXM4666
reference	chebi:18358
formula	C₁₂H₈O₄
global charge	0
mol weight	216.192
InChIKey	QXKHYNVANLEOEG-UHFFFAOYSA-N
InChI	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
SMILES	COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

MNX internals

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

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9713841 reactomeM:R-ALL-9713841 CHEBI:18358 chebi:18358 QXKHYNVANLEOEG-UHFFFAOYSA-N	xanthotoxin 6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone 8-MOP 8-MP 8-Methoxyfuranocoumarin 8-Methoxypsoralen 8-methoxy-2',3',6,7-furocoumarin 8-methoxy-4',5':6,7-furocoumarin 8-methoxy-[furano-3'.2':6.7-coumarin] 8-methoxypsoralen 9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one 9-methoxy-7H-furo[3,2-g]chromen-7-one METHOXSALEN Meladinine Meloxine Methoxsalen O-Methylxanthotoxol O-methylxanthotoxol Oxsoralen Ultra Mop Uvadex Xanthotoxin methoxsalen
kegg.drug:D00139 keggD:D00139 QXKHYNVANLEOEG-UHFFFAOYSA-N	Methoxsalen (JP18/USP) Oxsoralen (TN) UVADEX (TN)
hmdb:HMDB0014693 QXKHYNVANLEOEG-UHFFFAOYSA-N	Methoxsalen 6-Hydroxy-7-methoxy-5-benzofuranacrylate delta-lactone 6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone 8 MOP 8 Methoxypsoralen 8-MOP 8-MP 8-Methoxy-2',3',6,7-furocoumarin 8-Methoxy-4',5':6,7-furocoumarin 8-Methoxy-[furano-3'.2':6.7-coumarin] 8-Methoxyfuranocoumarin 8-Methoxypsoralen 8MOP 9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one 9-methoxy-7H-furo[3,2-g]chromen-7-one Ammoidin Boehringer ingelheim brand OF methoxsalen Canderm brand OF methoxsalen Chinoin brand OF methoxsalen DB Brand OF methoxsalen Delta Brand OF methoxsalen Deltasoralen Dermatech brand OF methoxsalen Dermox Galderma brand OF methoxsalen Geroxalen ICN brand 1 OF methoxsalen ICN brand 2 OF methoxsalen ICN brand 3 OF methoxsalen Meladinina Meladinine Meloxine Methoxa dome Methoxa-dome Methoxalen Methoxsalen Delta brand Methoxsalen canderm brand Methoxsalen chinoin brand Methoxsalen dermatech brand Methoxsalen mex-america brand Methoxsalen sanofi-synthelabo brand Mex america brand OF methoxsalen Mex-america brand OF methoxsalen O-Methylxanthotoxol Oxsoralen Oxsoralen ultra Oxsoralen-ultra Puvalen Sanofi synthelabo brand OF methoxsalen Sanofi-synthelabo brand OF methoxsalen Ultra mop Ultramop Uvadex Xanthotoxin Xanthotoxine Xanthoxin Zanthotoxin methoxsalen
seed.compound:cpd01283 seedM:cpd01283 QXKHYNVANLEOEG-UHFFFAOYSA-N	Methoxsalen 8-Methoxyfuranocoumarin 8-Methoxypsoralen O-Methylxanthotoxol Xanthotoxin methoxsalen xanthotoxin
kegg.compound:C01864 keggC:C01864 QXKHYNVANLEOEG-UHFFFAOYSA-N	Xanthotoxin 8-Methoxyfuranocoumarin 8-Methoxypsoralen Methoxsalen O-Methylxanthotoxol
metacyc.compound:CPD-13042 metacycM:CPD-13042 QXKHYNVANLEOEG-UHFFFAOYSA-N	xanthotoxin 8-methoxypsoralen methoxsalen
hmdb:HMDB14693 chebi:10068 chebi:101063 chebi:12268 chebi:12715 chebi:21960 chebi:27330 chebi:27331 chebi:40342 keggC:M_C01864 keggD:M_D00139 seedM:M_cpd01283	secondary/obsolete/fantasy identifier