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

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4-pyridoxate

	Properties	Image
MNX_ID	MNXM1530
reference	chebi:30959
formula	C₈H₈NO₄
global charge	-1
mol weight	182.155
InChIKey	HXACOUQIXZGNBF-UHFFFAOYSA-M
InChI	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1
SMILES	CC1=NC=C(CO)C(C(=O)[O-])=C1O

MNX internals

InChI (mnx)	InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
SMILES (mnx)	[CH3:1][C:4]1=[N:9][CH:2]=[C:5]([CH2:3][OH:10])[C:6]([C:8]([OH:12])=[O:13])=[C:7]1[OH:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:30959 chebi:30959 HXACOUQIXZGNBF-UHFFFAOYSA-M	4-pyridoxate 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate 4-pyridoxinate 4-pyridoxylate
bigg.metabolite:4pyrdx biggM:4pyrdx envipath:...23366537561a envipathM:...23366537561a HXACOUQIXZGNBF-UHFFFAOYSA-M HXACOUQIXZGNBF-UHFFFAOYSA-N	4-Pyridoxate
seed.compound:cpd00631 seedM:cpd00631 HXACOUQIXZGNBF-UHFFFAOYSA-M	4-Pyridoxate 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate 4-Pyridoxic acid 4-pyridoxate 4-pyridoxic acid
sabiork.compound:5273 sabiorkM:5273 kegg.compound:C00847 keggC:C00847 HXACOUQIXZGNBF-UHFFFAOYSA-M HXACOUQIXZGNBF-UHFFFAOYSA-N	4-Pyridoxate 4-Pyridoxic acid
hmdb:HMDB0000017 HXACOUQIXZGNBF-UHFFFAOYSA-N	4-Pyridoxic acid 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid 3-Hydroxy-5-(hydroxymethyl)-2-methyl-isonicotinate 3-Hydroxy-5-(hydroxymethyl)-2-methyl-isonicotinic acid 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid 4 Pyridoxic acid 4 Pyridoxinic acid 4 Pyridoxylic acid 4-Pyridoxate 4-Pyridoxinate 4-Pyridoxinecarboxylate 4-Pyridoxinecarboxylic acid 4-Pyridoxinic acid 4-Pyridoxinsaeure 4-Pyridoxylate 4-Pyridoxylic acid Pyridoxate Pyridoxic acid Pyridoxinecarboxylic acid pyridoxic acid
metacyc.compound:CPD-1112 metacycM:CPD-1112 HXACOUQIXZGNBF-UHFFFAOYSA-M	4-pyridoxate 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate 4-pyridoxic acid
vmhM:4pyrdx vmhmetabolite:4pyrdx HXACOUQIXZGNBF-UHFFFAOYSA-N	4-pyridoxate 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
reactome:R-ALL-3204324 reactomeM:R-ALL-3204324 CHEBI:17405 chebi:17405 HXACOUQIXZGNBF-UHFFFAOYSA-N	4-pyridoxic acid 2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid 4-Pyridoxic acid 4-Pyridoxinsaeure 4-pyridoxinecarboxylic acid 4-pyridoxinic acid 4-pyridoxylic acid pyridoxic acid
envipath:...8122c48ab004 envipathM:...8122c48ab004 HXACOUQIXZGNBF-UHFFFAOYSA-M	compound 0286403
hmdb:HMDB00017 chebi:12043 chebi:1928 chebi:20473 chebi:20474 biggM:M_4pyrdx keggC:M_C00847 seedM:M_cpd00631 vmhM:M_4pyrdx	secondary/obsolete/fantasy identifier