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

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vanillate

	Properties	Image
MNX_ID	MNXM982
reference	chebi:16632
formula	C₈H₇O₄
global charge	-1
mol weight	167.14
InChIKey	WKOLLVMJNQIZCI-UHFFFAOYSA-M
InChI	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
SMILES	COC1=C(O)C=CC(C(=O)[O-])=C1

MNX internals

InChI (mnx)	InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
SMILES (mnx)	[CH3:1][O:12][C:7]1=[C:6]([OH:9])[CH:3]=[CH:2][C:5]([C:8](=[O:10])[OH:11])=[CH:4]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	35
in models (compartimentalized)	11

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16632 chebi:16632 WKOLLVMJNQIZCI-UHFFFAOYSA-M	vanillate 4-HYDROXY-3-METHOXYBENZOATE 4-hydroxy-3-methoxybenzoate
vmhM:6p2dhglcn vmhmetabolite:6p2dhglcn WKOLLVMJNQIZCI-UHFFFAOYSA-N	6-Phospho-2-dehydro-D-gluconate 4-hydroxy-3-methoxybenzoic acid
bigg.metabolite:vanlt biggM:vanlt envipath:...302e0e0e0933 envipathM:...302e0e0e0933 WKOLLVMJNQIZCI-UHFFFAOYSA-M	Vanillate
sabiork.compound:8830 sabiorkM:8830 WKOLLVMJNQIZCI-UHFFFAOYSA-N	Vanillate 4-Hydroxy-3-methoxybenzoate 4-Hydroxy-3-methoxybenzoic acid
seed.compound:cpd04073 seedM:cpd04073 WKOLLVMJNQIZCI-UHFFFAOYSA-M	Vanillate 4-Hydroxy-3-methoxybenzoate 4-Hydroxy-3-methoxybenzoic acid 4-hydroxy-3-methoxybenzoate 4-hydroxy-3-methoxybenzoic acid Vanillic acid vanillate vanillic acid vanlt
kegg.compound:C06672 keggC:C06672 WKOLLVMJNQIZCI-UHFFFAOYSA-N	Vanillate 4-Hydroxy-3-methoxybenzoate 4-Hydroxy-3-methoxybenzoic acid Vanillic acid
vmhM:vanlt vmhmetabolite:vanlt WKOLLVMJNQIZCI-UHFFFAOYSA-N	Vanillate 4-hydroxy-3-methoxybenzoic acid
hmdb:HMDB0000484 WKOLLVMJNQIZCI-UHFFFAOYSA-N	Vanillic acid 2-Methoxy-4-carboxyphenol 3-Methoxy-4-hydroxybenzoate 3-Methoxy-4-hydroxybenzoic acid 4 Hydroxy 3 methoxybenzoic acid 4-Hydroxy-3-methoxy-benzoate 4-Hydroxy-3-methoxy-benzoic acid 4-Hydroxy-3-methoxybenzoate 4-Hydroxy-3-methoxybenzoic acid 4-Hydroxy-m-anisate 4-Hydroxy-m-anisic acid 4-hydroxy-3-methoxybenzoic acid Acid, 4-hydroxy-3-methoxybenzoic Acid, p-hydroxy-m-methoxy-benzoic Acid, vanillic Acide vanillique Methylprotocatechuic acid Protocatechuic acid 3-methyl ester VA Vanillate m-Methoxy-p-hydroxy-benzoic acid p Hydroxy m methoxy benzoic acid p-Hydroxy-m-methoxy-benzoic acid p-Vanillate p-Vanillic acid vanillic acid
envipath:...6b5e55b4a6e3 envipathM:...6b5e55b4a6e3 WKOLLVMJNQIZCI-UHFFFAOYSA-M	compound 0046432
metacyc.compound:VANILLATE metacycM:VANILLATE WKOLLVMJNQIZCI-UHFFFAOYSA-M	vanillate 4-hydroxy-3-methoxybenzoate 4-hydroxy-3-methoxybenzoic acid vanillic acid
CHEBI:30816 chebi:30816 WKOLLVMJNQIZCI-UHFFFAOYSA-N	vanillic acid 4-Hydroxy-3-methoxybenzoic acid 4-hydroxy-3-methoxybenzoic acid Vanillic acid
hmdb:HMDB00484 chebi:15301 chebi:27277 chebi:27278 chebi:46315 chebi:9933 biggM:M_vanlt keggC:M_C06672 seedM:M_cpd04073 vmhM:M_6p2dhglcn vmhM:M_vanlt	secondary/obsolete/fantasy identifier