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

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homogentisate

	Properties	Image
MNX_ID	MNXM345
reference	chebi:16169
formula	C₈H₇O₄
global charge	-1
mol weight	167.14
InChIKey	IGMNYECMUMZDDF-UHFFFAOYSA-M
InChI	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1
SMILES	O=C([O-])CC1=CC(O)=CC=C1O

MNX internals

InChI (mnx)	InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
SMILES (mnx)	[CH:1]1=[CH:2][C:7]([OH:10])=[C:5]([CH2:4][C:8](=[O:11])[OH:12])[CH:3]=[C:6]1[OH:9]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	25
in models (compartimentalized)	16

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-30337 reactomeM:R-ALL-30337 CHEBI:16169 chebi:16169 IGMNYECMUMZDDF-UHFFFAOYSA-M	homogentisate (2,5-dihydroxyphenyl)acetate
bigg.metabolite:hgentis biggM:hgentis envipath:...c39ba3e563bb envipathM:...c39ba3e563bb IGMNYECMUMZDDF-UHFFFAOYSA-M	Homogentisate
seed.compound:cpd00426 seedM:cpd00426 IGMNYECMUMZDDF-UHFFFAOYSA-M	Homogentisate 2,5-Dihydroxyphenylacetate 2,5-Dihydroxyphenylacetic acid 2,5-dihydroxyphenylacetate Homogentisic acid hgentis homogentisate
sabiork.compound:5134 sabiorkM:5134 kegg.compound:C00544 keggC:C00544 IGMNYECMUMZDDF-UHFFFAOYSA-N	Homogentisate 2,5-Dihydroxyphenylacetate 2,5-Dihydroxyphenylacetic acid Homogentisic acid
hmdb:HMDB0000130 IGMNYECMUMZDDF-UHFFFAOYSA-N	Homogentisic acid (2,5-Dihydroxyphenyl)-acetate (2,5-Dihydroxyphenyl)-acetic acid 2,5-Dihydroxy-a-toluate 2,5-Dihydroxy-a-toluic acid 2,5-Dihydroxy-alpha-toluate 2,5-Dihydroxy-alpha-toluic acid 2,5-Dihydroxy-benzeneacetate 2,5-Dihydroxy-benzeneacetic acid 2,5-Dihydroxyphenylacetate 2,5-Dihydroxyphenylacetic acid 2-(2,5-dihydroxyphenyl)acetic acid 2-(3,6-DIHYDROXYPHENYL)acetIC ACID 2-(3,6-DIHYDROXYPHENYL)acetate Acid, homogentisic Alcapton Homogentisate Homogentisate acid Homogentisinate Homogentisinic acid Melanic acid homogentisic acid
envipath:...01ace702e3db envipathM:...01ace702e3db IGMNYECMUMZDDF-UHFFFAOYSA-M	compound 0055947
metacyc.compound:HOMOGENTISATE metacycM:HOMOGENTISATE IGMNYECMUMZDDF-UHFFFAOYSA-M	homogentisate 2,5-dihydroxyphenylacetate
vmhM:hgentis vmhmetabolite:hgentis IGMNYECMUMZDDF-UHFFFAOYSA-M	homogentisate 2-(2,5-dihydroxyphenyl)acetic acid
CHEBI:44747 chebi:44747 IGMNYECMUMZDDF-UHFFFAOYSA-N	homogentisic acid (2,5-dihydroxyphenyl)acetic acid 2,5-Dihydroxyphenylacetic acid 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID Homogentisic acid
hmdb:HMDB00130 chebi:11452 chebi:14410 chebi:24615 chebi:44744 chebi:5755 biggM:M_hgentis keggC:M_C00544 seedM:M_cpd00426 vmhM:M_hgentis	secondary/obsolete/fantasy identifier