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

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gentisein

	Properties	Image
MNX_ID	MNXM9537
reference	chebi:5323
formula	C₁₃H₈O₅
global charge	0
mol weight	244.202
InChIKey	JJUNZBRHHGLJQW-UHFFFAOYSA-N
InChI	InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
SMILES	O=C1C2=CC(O)=CC=C2OC2=C1C(O)=CC(O)=C2

MNX internals

InChI (mnx)	InChI=1/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
SMILES (mnx)	[CH:1]1=[CH:2][C:10]2=[C:8]([CH:3]=[C:6]1[OH:14])[C:13](=[O:17])[C:12]1=[C:9]([OH:16])[CH:4]=[C:7]([OH:15])[CH:5]=[C:11]1[O:18]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
CHEBI:5323 chebi:5323 JJUNZBRHHGLJQW-UHFFFAOYSA-N	gentisein 1,3,7-Trihydroxyxanthone 1,3,7-trihydroxy-9H-xanthen-9-one
metacyc.compound:CPD-6883 metacycM:CPD-6883 JJUNZBRHHGLJQW-UHFFFAOYSA-M	1,3,7-trihydroxyxanthone
hmdb:HMDB0029463 JJUNZBRHHGLJQW-UHFFFAOYSA-N	Gentisein 1,3,7-Trihydroxy-9H-xanthen-9-one 1,3,7-Trihydroxy-9H-xanthen-9-one, 9ci 1,3,7-Trihydroxy-xanthen-9-one 1,3,7-Trihydroxy-xanthone 1,3,7-Trihydroxyxanthone 1,3,7-trihydroxy-9H-xanthen-9-one Xanthone deriv gentisein
kegg.compound:C10065 keggC:C10065 JJUNZBRHHGLJQW-UHFFFAOYSA-N	Gentisein 1,3,7-Trihydroxyxanthone
seed.compound:cpd06955 seedM:cpd06955 JJUNZBRHHGLJQW-UHFFFAOYSA-M	Gentisein 1,3,7-Trihydroxyxanthone 1,3,7-trihydroxyxanthone
hmdb:HMDB29463 keggC:M_C10065 seedM:M_cpd06955	secondary/obsolete/fantasy identifier