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

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loxoprofen

	Properties	Image
MNX_ID	MNXM157489
reference	chebi:76172
formula	C₁₅H₁₈O₃
global charge	0
mol weight	246.306
InChIKey	YMBXTVYHTMGZDW-UHFFFAOYSA-N
InChI	InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
SMILES	CC(C(=O)O)C1=CC=C(CC2CCCC2=O)C=C1

MNX internals

InChI (mnx)	InChI=1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10?,13?
SMILES (mnx)	[CH3:1][CH:10]([C:12]1=[CH:8][CH:6]=[C:11]([CH2:9][CH:13]2[CH2:3][CH2:2][CH2:4][C:14]2=[O:16])[CH:5]=[CH:7]1)[C:15](=[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
metacyc.compound:CPD-25158 metacycM:CPD-25158 CHEBI:76172 chebi:76172 YMBXTVYHTMGZDW-UHFFFAOYSA-M YMBXTVYHTMGZDW-UHFFFAOYSA-N	loxoprofen (+-)-((2-oxocyclopentyl)methyl)hydratropic acid 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid loxoprofene loxoprofeno loxoprofenum
kegg.drug:D08149 keggD:D08149 YMBXTVYHTMGZDW-UHFFFAOYSA-N	Loxoprofen (INN)
hmdb:HMDB0041920 YMBXTVYHTMGZDW-UHFFFAOYSA-N	Loxoprofen (+-)-((2-Oxocyclopentyl)methyl)hydratropate (+-)-((2-Oxocyclopentyl)methyl)hydratropic acid 2-(4-((2-Oxocyclopentyl)methyl)phenyl)propionic acid 2-OCPPP 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid Loxoprofen alcohol Loxoprofen sodium dihydrate Loxoprofen sodium hydrate Loxoprofen sodium, (r,s)-isomer Loxoprofene Loxoprofeno Loxoprofenum Sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate Sodium loxoprofen loxoprofen
CHEBI:76199 chebi:76199 YMBXTVYHTMGZDW-UHFFFAOYSA-M	loxoprofen(1-) 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate loxoprofen anion
hmdb:HMDB41920 keggD:M_D08149	secondary/obsolete/fantasy identifier