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

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4-formylbenzenesulfonate

	Properties	Image
MNX_ID	MNXM2194
reference	chebi:11987
formula	C₇H₅O₄S
global charge	-1
mol weight	185.18
InChIKey	XSAOGXMGZVFIIE-UHFFFAOYSA-M
InChI	InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1
SMILES	O=CC1=CC=C(S(=O)(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)
SMILES (mnx)	[CH:1]1=[CH:3][C:7]([S:12]([OH:9])(=[O:10])=[O:11])=[CH:4][CH:2]=[C:6]1[CH:5]=[O:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:11987 chebi:11987 XSAOGXMGZVFIIE-UHFFFAOYSA-M	4-formylbenzenesulfonate
envipath:...9f7e02a65d9e envipathM:...9f7e02a65d9e vmhM:4sbaldh vmhmetabolite:4sbaldh XSAOGXMGZVFIIE-UHFFFAOYSA-M XSAOGXMGZVFIIE-UHFFFAOYSA-N	4-Sulfobenzaldehyde
kegg.compound:C06679 keggC:C06679 XSAOGXMGZVFIIE-UHFFFAOYSA-N	4-Sulfobenzaldehyde 4-Formylbenzenesulfonate
seed.compound:cpd04080 seedM:cpd04080 XSAOGXMGZVFIIE-UHFFFAOYSA-M	4-Sulfobenzaldehyde 4-Formylbenzenesulfonate 4-formylbenzenesulfonate 4-sulfobenzaldehyde 4-sulphobenzaldehyde p-sulfobenzaldehyde
CHEBI:18256 chebi:18256 XSAOGXMGZVFIIE-UHFFFAOYSA-N	4-formylbenzenesulfonic acid 4-Formylbenzenesulfonate 4-Sulfobenzaldehyde p-formylbenzenesulphonic acid
metacyc.compound:4-SULFOBENZALDEHYDE metacycM:4-SULFOBENZALDEHYDE XSAOGXMGZVFIIE-UHFFFAOYSA-M	4-sulfobenzaldehyde 4-formylbenzenesulfonate 4-sulphobenzaldehyde p-sulfobenzaldehyde
envipath:...56885a85f35b envipathM:...56885a85f35b XSAOGXMGZVFIIE-UHFFFAOYSA-M	compound 0060026
chebi:1935 chebi:20366 keggC:M_C06679 seedM:M_cpd04080 vmhM:M_4sbaldh	secondary/obsolete/fantasy identifier