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

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Irenolone

	Properties	Image
MNX_ID	MNXM126761
reference	chebi:189809
formula	C₁₉H₁₂O₃
global charge	0
mol weight	288.302
InChIKey	UQMKPTIDKHEGFW-UHFFFAOYSA-N
InChI	InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H
SMILES	O=C1C(O)=CC2=C(C3=CC=C(O)C=C3)C=CC3=CC=CC1=C32

MNX internals

InChI (mnx)	InChI=1/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H
SMILES (mnx)	[CH:1]1=[CH:2][C:12]2=[CH:6][CH:9]=[C:14]([C:11]3=[CH:5][CH:8]=[C:13]([OH:20])[CH:7]=[CH:4]3)[C:16]3=[C:18]2[C:15](=[CH:3]1)[C:19](=[O:22])[C:17]([OH:21])=[CH:10]3

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:189809 chebi:189809 UQMKPTIDKHEGFW-UHFFFAOYSA-N	Irenolone 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one
hmdb:HMDB0040716 UQMKPTIDKHEGFW-UHFFFAOYSA-N	Irenolone 2-hydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one
hmdb:HMDB40716	secondary/obsolete/fantasy identifier