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

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tolmetin

	Properties	Image
MNX_ID	MNXM161694
reference	chebi:71941
formula	C₁₅H₁₅NO₃
global charge	0
mol weight	257.289
InChIKey	UPSPUYADGBWSHF-UHFFFAOYSA-N
InChI	InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
SMILES	CC1=CC=C(C(=O)C2=CC=C(CC(=O)O)N2C)C=C1

MNX internals

InChI (mnx)	InChI=1/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
SMILES (mnx)	[CH3:1][C:10]1=[CH:4][CH:6]=[C:11]([C:15]([C:13]2=[CH:8][CH:7]=[C:12]([CH2:9][C:14](=[O:17])[OH:18])[N:16]2[CH3:2])=[O:19])[CH:5]=[CH:3]1

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-25147 metacycM:CPD-25147 CHEBI:71941 chebi:71941 UPSPUYADGBWSHF-UHFFFAOYSA-M UPSPUYADGBWSHF-UHFFFAOYSA-N	tolmetin 1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid 1-Methyl-5-p-toluoylpyrrole-2-acetic acid 5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid tolmetina tolmetine tolmetino tolmetinum
seed.compound:cpd04410 seedM:cpd04410 kegg.compound:C07149 keggC:C07149 UPSPUYADGBWSHF-UHFFFAOYSA-M UPSPUYADGBWSHF-UHFFFAOYSA-N	Tolmetin
kegg.drug:D02355 keggD:D02355 UPSPUYADGBWSHF-UHFFFAOYSA-N	Tolmetin (USAN/INN)
hmdb:HMDB0014643 UPSPUYADGBWSHF-UHFFFAOYSA-N	Tolmetin 1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetate 1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid 1-Methyl-5-p-toluoylpyrrole-2-acetate 1-Methyl-5-p-toluoylpyrrole-2-acetic acid 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid 5-(p-Toluoyl)-1-methylpyrrole-2-acetate 5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid Anhydrous tolmetin sodium Anhydrous, tolmetin sodium Dihydrate tolmetin sodium Sodium anhydrous, tolmetin Sodium, tolmetin Tolectin Tolmetin sodium Tolmetin sodium anhydrous Tolmetin sodium, anhydrous Tolmetin sodium, dihydrate Tolmetina Tolmetine Tolmetino Tolmetinum tolmetin
CHEBI:72213 chebi:72213 UPSPUYADGBWSHF-UHFFFAOYSA-M	tolmetin(1-) [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate tolmetin anion
hmdb:HMDB14643 chebi:9618 keggC:M_C07149 keggD:M_D02355 seedM:M_cpd04410	secondary/obsolete/fantasy identifier