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

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toluene-4-sulfonate

MNXM731467 is deprecated and here replaced by MNXM1371313
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371313
reference	chebi:27023
formula	C₇H₇O₃S
global charge	-1
mol weight	171.197
InChIKey	JOXIMZWYDAKGHI-UHFFFAOYSA-M
InChI	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
SMILES	CC1=CC=C(S(=O)(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
SMILES (mnx)	[CH3:1][C:6]1=[CH:3][CH:5]=[C:7]([S:11]([OH:8])(=[O:9])=[O:10])[CH:4]=[CH:2]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27023 chebi:27023 JOXIMZWYDAKGHI-UHFFFAOYSA-M	toluene-4-sulfonate 4-methylbenzenesulfonate 4-methylbenzenesulfonic acid, ion(1-) 4-toluene sulfonate 4-toluenesulfonate p-toluene sulfonate p-toluenesulfonate tosylate
metacyc.compound:4-TOLUENESULFONATE metacycM:4-TOLUENESULFONATE JOXIMZWYDAKGHI-UHFFFAOYSA-M	4-toluenesulfonate 4-toluenesulphonate p-toluenesulfonate toluene-4-sulfonate
envipath:...2b85c8c02bf5 envipathM:...2b85c8c02bf5 JOXIMZWYDAKGHI-UHFFFAOYSA-M	Toluene-4-sulfonate
vmhM:tln4s vmhmetabolite:tln4s JOXIMZWYDAKGHI-UHFFFAOYSA-N	Toluene-4-sulfonate 4-methylbenzene-1-sulfonic acid
kegg.compound:C06677 keggC:C06677 JOXIMZWYDAKGHI-UHFFFAOYSA-N	Toluene-4-sulfonate Tosylate
seed.compound:cpd04078 seedM:cpd04078 JOXIMZWYDAKGHI-UHFFFAOYSA-M	Tosylate 4-toluenesulfonate 4-toluenesulphonate Toluene-4-sulfonate p-toluenesulfonate toluene-4-sulfonate
envipath:...e06db543f6e0 envipathM:...e06db543f6e0 JOXIMZWYDAKGHI-UHFFFAOYSA-M	compound 0060003
hmdb:HMDB0059933 JOXIMZWYDAKGHI-UHFFFAOYSA-N	p-Toluenesulfonic acid 4-Methylbenzenesulfonate 4-Methylbenzenesulfonic acid 4-Methylbenzenesulphonate 4-Methylbenzenesulphonic acid 4-Toluene sulfonate 4-Toluenesulfonate 4-Toluenesulfonic acid 4-Toluenesulfonic acid ammonium salt 4-Toluenesulfonic acid monohydrate 4-Toluenesulfonic acid, calcium salt 4-Toluenesulfonic acid, copper (2+) salt 4-Toluenesulfonic acid, ion (1+) 4-Toluenesulfonic acid, lithium salt 4-Toluenesulfonic acid, magnesium salt 4-Toluenesulfonic acid, potassium salt 4-Toluenesulfonic acid, rubidium salt 4-Toluenesulfonic acid, silver (+1) salt 4-Toluenesulfonic acid, sodium salt 4-Toluenesulfonic acid, zinc salt 4-Toluenesulphonate 4-Toluenesulphonic acid 4-methylbenzene-1-sulfonic acid PARA-toluene sulfonATE PARA-toluene sulfonic acid PARA-toluene sulphonate PARA-toluene sulphonic acid Para-toluenesulfonic acid Toluen-4-sulfonsaeure Toluen-4-sulphonsaeure Toluene-4-sulfonate Toluene-4-sulfonic acid Toluene-4-sulphonate Toluene-4-sulphonic acid Tosate Tosic acid Tosylate Tosylic acid p-Methylbenzenesulfonate p-Methylbenzenesulfonic acid p-Methylbenzenesulphonate p-Methylbenzenesulphonic acid p-Methylphenylsulfonate p-Methylphenylsulfonic acid p-Methylphenylsulphonate p-Methylphenylsulphonic acid p-Toluene sulfonate p-Toluene sulphonic acid p-Toluenesulfonate p-Toluenesulfonate pyridinium p-Toluenesulphonate p-Toluenesulphonic acid p-Tolylsulfonate p-Tolylsulfonic acid p-Tolylsulphonate p-Tolylsulphonic acid toluenesulfonic acid
CHEBI:27849 chebi:27849 JOXIMZWYDAKGHI-UHFFFAOYSA-N	toluene-4-sulfonic acid 4-methylbenzenesulfonic acid 4-toluenesulfonic acid PARA-TOLUENE SULFONATE Toluen-4-sulfonsaeure Toluene-4-sulfonate Tosylate p-methylbenzenesulfonic acid p-methylphenylsulfonic acid p-toluenesulfonic acid p-toluenesulphonic acid p-tolylsulfonic acid tosic acid tosylic acid
hmdb:HMDB59933 chebi:46028 chebi:9625 keggC:M_C06677 seedM:M_cpd04078 vmhM:M_tln4s	secondary/obsolete/fantasy identifier