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

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3,4-dimethoxybenzoate

	Properties	Image
MNX_ID	MNXM6772
reference	chebi:232416
formula	C₉H₉O₄
global charge	-1
mol weight	181.167
InChIKey	DAUAQNGYDSHRET-UHFFFAOYSA-M
InChI	InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1
SMILES	COC1=C(OC)C=C(C(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
SMILES (mnx)	[CH3:1][O:12][C:7]1=[C:8]([O:13][CH3:2])[CH:5]=[C:6]([C:9](=[O:10])[OH:11])[CH:3]=[CH:4]1

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:232416 chebi:232416 DAUAQNGYDSHRET-UHFFFAOYSA-M	3,4-dimethoxybenzoate veratrate(1-)
sabiork.compound:20908 sabiorkM:20908 DAUAQNGYDSHRET-UHFFFAOYSA-N	3,4-Dimethoxybenzoate
hmdb:HMDB0059763 DAUAQNGYDSHRET-UHFFFAOYSA-N	3,4-Dimethoxybenzoic acid 3,4-Dimethoxybenzoate 3,4-Dimethylprotocatechuate 3,4-Dimethylprotocatechuic acid 3,4-dimethoxybenzoic acid Dimethylprotocatechuate Dimethylprotocatechuic acid Veratrate Veratric acid Veratric acid, potassium salt Veratric acid, sodium salt Veratric acid, sodium salt, (11)C-labeled Veratrumenoate Veratrumenoic acid Veratrylate Veratrylic acid veratric acid
metacyc.compound:CPD-20857 metacycM:CPD-20857 seed.compound:cpd35627 seedM:cpd35627 DAUAQNGYDSHRET-UHFFFAOYSA-M	3,4-dimethoxybenzoate
CHEBI:296881 chebi:296881 DAUAQNGYDSHRET-UHFFFAOYSA-N	3,4-dimethoxybenzoic acid 3,4-Dimethoxybenzoic acid 3,4-Dimethylprotocatechuic acid Dimethylprotocatechuic acid Veratric acid Veratrumenoic acid Veratrylic acid
hmdb:HMDB59763 seedM:M_cpd35627	secondary/obsolete/fantasy identifier