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

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angelicin

	Properties	Image
MNX_ID	MNXM3913
reference	chebi:28928
formula	C₁₁H₆O₃
global charge	0
mol weight	186.166
InChIKey	XDROKJSWHURZGO-UHFFFAOYSA-N
InChI	InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
SMILES	O=C1C=CC2=CC=C3OC=CC3=C2O1

MNX internals

InChI (mnx)	InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
SMILES (mnx)	[CH:1]1=[CH:3][C:9]2=[C:8]([CH:5]=[CH:6][O:13]2)[C:11]2=[C:7]1[CH:2]=[CH:4][C:10](=[O:12])[O:14]2

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28928 chebi:28928 XDROKJSWHURZGO-UHFFFAOYSA-N	angelicin 2H-furo[2,3-h]chromen-2-one Angelicin Isopsoralen
hmdb:HMDB0033930 XDROKJSWHURZGO-UHFFFAOYSA-N	Angelicin 2H-furo[2,3-H]-1-Benzopyran-2-one 2H-furo[2,3-H]Chromen-2-one 2H-furo[2,3-h]chromen-2-one 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone Angecin Angelecin Bakuchicin Isopsoralen Isopsoralin angelicin furo[2,3-H]Coumarin furo[5',4':7,8]Coumarin
kegg.compound:C09060 keggC:C09060 XDROKJSWHURZGO-UHFFFAOYSA-N	Angelicin Isopsoralen
seed.compound:cpd05956 seedM:cpd05956 XDROKJSWHURZGO-UHFFFAOYSA-N	Angelicin Isopsoralen angelicin
metacyc.compound:CPD-9815 metacycM:CPD-9815 XDROKJSWHURZGO-UHFFFAOYSA-N	angelicin
hmdb:HMDB33930 chebi:24918 chebi:2717 keggC:M_C09060 seedM:M_cpd05956	secondary/obsolete/fantasy identifier