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

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coumestrol

	Properties	Image
MNX_ID	MNXM8452
reference	chebi:3908
formula	C₁₅H₈O₅
global charge	0
mol weight	268.224
InChIKey	ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChI	InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
SMILES	O=C1OC2=C(C=CC(O)=C2)C2=C1C1=C(C=C(O)C=C1)O2

MNX internals

InChI (mnx)	InChI=1/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
SMILES (mnx)	[CH:1]1=[CH:3][C:9]2=[C:11]([CH:5]=[C:7]1[OH:16])[O:19][C:14]1=[C:13]2[C:15](=[O:18])[O:20][C:12]2=[CH:6][C:8]([OH:17])=[CH:2][CH:4]=[C:10]21

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3908 chebi:3908 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	coumestrol 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one 3,9-dihydroxycoumestan Chrysanthin Coumestrol
hmdb:HMDB0002326 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Coumesterol 3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one 3,9-Dihydroxycoumestan 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one Chrysanthin Coumestrol Cumoesterol coumestrol
kegg.compound:C10205 keggC:C10205 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Coumestrol
lipidmaps:LMPK12090018 lipidmapsM:LMPK12090018 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Coumestrol 3,9-Dihydroxycoumestan Cumestrol
seed.compound:cpd07094 seedM:cpd07094 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Coumestrol coumestrol
metacyc.compound:CPD-11779 metacycM:CPD-11779 ZZIALNLLNHEQPJ-UHFFFAOYSA-N	coumestrol
hmdb:HMDB02326 keggC:M_C10205 seedM:M_cpd07094	secondary/obsolete/fantasy identifier