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

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3-O-methylgallate

	Properties	Image
MNX_ID	MNXM2329
reference	chebi:19950
formula	C₈H₇O₅
global charge	-1
mol weight	183.139
InChIKey	KWCCUYSXAYTNKA-UHFFFAOYSA-M
InChI	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1
SMILES	COC1=CC(C(=O)[O-])=CC(O)=C1O

MNX internals

InChI (mnx)	InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
SMILES (mnx)	[CH3:1][O:13][C:6]1=[CH:3][C:4]([C:8](=[O:11])[OH:12])=[CH:2][C:5]([OH:9])=[C:7]1[OH:10]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	13
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:19950 chebi:19950 KWCCUYSXAYTNKA-UHFFFAOYSA-M	3-O-methylgallate 3,4-dihydroxy-5-methoxybenzoate 4,5-Dihydroxy-m-anisate
envipath:...b41a3d23570f envipathM:...b41a3d23570f vmhM:3omglt vmhmetabolite:3omglt KWCCUYSXAYTNKA-UHFFFAOYSA-M KWCCUYSXAYTNKA-UHFFFAOYSA-N	3-O-Methylgallate
kegg.compound:C05616 keggC:C05616 KWCCUYSXAYTNKA-UHFFFAOYSA-N	3-O-Methylgallate 3,4-Dihydroxy-5-methoxybenzoate 3-O-Methylgallic acid 5-Hydroxyvanillic acid
seed.compound:cpd03335 seedM:cpd03335 KWCCUYSXAYTNKA-UHFFFAOYSA-M	3-O-Methylgallate 3-O-Methylgallic acid 3-O-methylgallate
metacyc.compound:CPD-721 metacycM:CPD-721 KWCCUYSXAYTNKA-UHFFFAOYSA-M	3-O-methylgallate 3,4-dihydroxy-5-methoxybenzoate
CHEBI:28647 chebi:28647 KWCCUYSXAYTNKA-UHFFFAOYSA-N	3-O-methylgallic acid 3,4-dihydroxy-5-methoxybenzoic acid 3-O-Methylgallic acid 4,5-Dihydroxy-m-anisic acid gallic acid 3-methyl ether
envipath:...15592a01a88c envipathM:...15592a01a88c KWCCUYSXAYTNKA-UHFFFAOYSA-M	compound 0046437
chebi:1615 keggC:M_C05616 seedM:M_cpd03335 vmhM:M_3omglt	secondary/obsolete/fantasy identifier