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

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esculetin

	Properties	Image
MNX_ID	MNXM8593
reference	chebi:490095
formula	C₉H₆O₄
global charge	0
mol weight	178.143
InChIKey	ILEDWLMCKZNDJK-UHFFFAOYSA-N
InChI	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES	O=C1C=CC2=CC(O)=C(O)C=C2O1

MNX internals

InChI (mnx)	InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES (mnx)	[CH:1]1=[CH:2][C:9](=[O:12])[O:13][C:8]2=[CH:4][C:7]([OH:11])=[C:6]([OH:10])[CH:3]=[C:5]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	20
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:490095 chebi:490095 ILEDWLMCKZNDJK-UHFFFAOYSA-N	esculetin 6,7-dihydroxy-2H-1-benzopyran-2-one 6,7-dihydroxy-2H-chromen-2-one 6,7-dihydroxycoumarin Aesculetin Esculetin aesculetin cichorigenin cichoriin aglucon cichoriin aglycon esculin aglucon esculin aglycon
hmdb:HMDB0030819 ILEDWLMCKZNDJK-UHFFFAOYSA-N	Aesculetin 2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9ci) 6,7-Dihydroxy-2-benzopyrone 6,7-Dihydroxy-2H-1-benzopyran-2-one 6,7-Dihydroxy-2H-chromen-2-one 6,7-Dihydroxy-coumarin 6,7-Dihydroxycoumarin 6,7-Dihydroxycoumarin, 8ci 6,7-dihydroxy-2H-chromen-2-one Aesculetin (cichorigenin Asculetine Cichorigenin Cichoriin aglucon Cichoriin aglycon Coumarin, 6,7-dihydroxy- esculetin Esculetin Esculetol Esculetol) Esculin aglucon Esculin aglycon esculetin
seed.compound:cpd06158 seedM:cpd06158 ILEDWLMCKZNDJK-UHFFFAOYSA-N	Esculetin 6, 7-dihydroxycoumarin 6,7-Dihydroxy-2-chromenone 6,7-dihydroxy-1-benzopyran-2-one 6,7-dihydroxy-2-chromenone 6,7-dihydroxycoumarin Aesculetin Cichorigenin cichorigenin esculetin
sabiork.compound:11353 sabiorkM:11353 ILEDWLMCKZNDJK-UHFFFAOYSA-N	Esculetin 6,7-Dihydroxycoumarin
kegg.compound:C09263 keggC:C09263 ILEDWLMCKZNDJK-UHFFFAOYSA-N	Esculetin Aesculetin
metacyc.compound:CPD-8097 metacycM:CPD-8097 ILEDWLMCKZNDJK-UHFFFAOYSA-N	esculetin 6,7-dihydroxy-1-benzopyran-2-one 6,7-dihydroxy-2-chromenone 6,7-dihydroxycoumarin cichorigenin
hmdb:HMDB30819 chebi:4852 chebi:605090 keggC:M_C09263 seedM:M_cpd06158	secondary/obsolete/fantasy identifier