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

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xenbucin

	Properties	Image
MNX_ID	MNXM162164
reference	chebi:134976
formula	C₁₆H₁₆O₂
global charge	0
mol weight	240.302
InChIKey	IYEPZNKOJZOGJG-UHFFFAOYSA-N
InChI	InChI=1S/C16H16O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18)
SMILES	CCC(C(=O)O)C1=CC=C(C2=CC=CC=C2)C=C1

MNX internals

InChI (mnx)	InChI=1/C16H16O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18)/t15?
SMILES (mnx)	[CH3:1][CH2:2][CH:15]([C:14]1=[CH:11][CH:9]=[C:13]([C:12]2=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]2)[CH:8]=[CH:10]1)[C:16](=[O:17])[OH:18]

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:134976 chebi:134976 IYEPZNKOJZOGJG-UHFFFAOYSA-N	xenbucin arcaterol liofene liosol namol xenyrate
kegg.drug:D06337 keggD:D06337 IYEPZNKOJZOGJG-UHFFFAOYSA-N	Xenbucin (USAN) Lisol (TN)
keggD:M_D06337	secondary/obsolete/fantasy identifier