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

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o-toluate

	Properties	Image
MNX_ID	MNXM6362
reference	chebi:28872
formula	C₈H₇O₂
global charge	-1
mol weight	135.142
InChIKey	ZWLPBLYKEWSWPD-UHFFFAOYSA-M
InChI	InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
SMILES	CC1=CC=CC=C1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
SMILES (mnx)	[CH3:1][C:6]1=[CH:4][CH:2]=[CH:3][CH:5]=[C:7]1[C:8](=[O:9])[OH:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28872 chebi:28872 ZWLPBLYKEWSWPD-UHFFFAOYSA-M	o-toluate 2-methylbenzoate 2-toluate o-Methylbenzoate o-Toluate
vmhM:2mbnzt vmhmetabolite:2mbnzt ZWLPBLYKEWSWPD-UHFFFAOYSA-M	2-Methylbenzoic acid
hmdb:HMDB0002340 ZWLPBLYKEWSWPD-UHFFFAOYSA-N	2-Methylbenzoic acid 2-Methylbenzoate 2-Toluate 2-Toluic acid 2-Toluic acid, cadmium salt 2-Toluic acid, sodium salt, 11C-labeled 2-methylbenzoic acid O-Methylbenzoate O-Methylbenzoic acid O-Toluate O-Toluic acid O-Toluylate O-Toluylic acid Orthotoluate Orthotoluic acid o-toluic acid
metacyc.compound:CPD-10574 metacycM:CPD-10574 ZWLPBLYKEWSWPD-UHFFFAOYSA-M	2-methylbenzoate 2-toluate o-methylbenzoate o-toluate
sabiork.compound:29855 sabiorkM:29855 ZWLPBLYKEWSWPD-UHFFFAOYSA-M	Methylbenzoate
envipath:...b9b4b5969f6c envipathM:...b9b4b5969f6c ZWLPBLYKEWSWPD-UHFFFAOYSA-M	compound 0050954
envipath:...8eedfaac9c28 envipathM:...8eedfaac9c28 ZWLPBLYKEWSWPD-UHFFFAOYSA-M	o-Methylbenzoate
seed.compound:cpd04453 seedM:cpd04453 ZWLPBLYKEWSWPD-UHFFFAOYSA-M	o-Toluate 2-Methylbenzoic acid 2-methylbenzoate 2-toluate o-Methylbenzoate o-Toluic Acid o-methylbenzoate o-toluate
sabiork.compound:9329 sabiorkM:9329 kegg.compound:C07215 keggC:C07215 ZWLPBLYKEWSWPD-UHFFFAOYSA-N	o-Toluate 2-Methylbenzoic acid o-Methylbenzoate o-Toluic Acid
CHEBI:36632 chebi:36632 ZWLPBLYKEWSWPD-UHFFFAOYSA-N	o-toluic acid 2-Methylbenzoic acid 2-methylbenzoic acid 2-toluic acid Orthotoluic acid o-Toluic Acid o-Toluylic acid
hmdb:HMDB02340 chebi:10610 chebi:19781 chebi:19782 keggC:M_C07215 seedM:M_cpd04453 vmhM:M_2mbnzt	secondary/obsolete/fantasy identifier