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

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xanthotoxol

	Properties	Image
MNX_ID	MNXM4883
reference	chebi:15709
formula	C₁₁H₆O₄
global charge	0
mol weight	202.165
InChIKey	JWVYQQGERKEAHW-UHFFFAOYSA-N
InChI	InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
SMILES	O=C1C=CC2=C(O1)C(O)=C1OC=CC1=C2

MNX internals

InChI (mnx)	InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
SMILES (mnx)	[CH:1]1=[CH:2][C:8](=[O:12])[O:15][C:11]2=[C:9]([OH:13])[C:10]3=[C:7]([CH:3]=[CH:4][O:14]3)[CH:5]=[C:6]12

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
CHEBI:15709 chebi:15709 JWVYQQGERKEAHW-UHFFFAOYSA-N	xanthotoxol 8-Hydroxyfuranocoumarin 8-Hydroxypsoralen 9-hydroxy-7H-furo[3,2-g]chromen-7-one Xanthotoxol
kegg.compound:C00841 keggC:C00841 JWVYQQGERKEAHW-UHFFFAOYSA-N	Xanthotoxol 8-Hydroxyfuranocoumarin 8-Hydroxypsoralen
hmdb:HMDB0029457 JWVYQQGERKEAHW-UHFFFAOYSA-N	Xanthotoxol 8-Hydroxyfuranocoumarin 8-Hydroxypsoralen 9-hydroxy-7H-furo[3,2-g]chromen-7-one xanthotoxol
seed.compound:cpd00625 seedM:cpd00625 JWVYQQGERKEAHW-UHFFFAOYSA-N	Xanthotoxol 8-Hydroxyfuranocoumarin 8-Hydroxypsoralen xanthotoxol
metacyc.compound:CPD-13041 metacycM:CPD-13041 JWVYQQGERKEAHW-UHFFFAOYSA-N	xanthotoxol
hmdb:HMDB29457 chebi:10069 chebi:12267 chebi:15325 chebi:27332 keggC:M_C00841 seedM:M_cpd00625	secondary/obsolete/fantasy identifier