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

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(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate

	Properties	Image
MNX_ID	MNXM3734
reference	chebi:58768
formula	C₈H₉O₄
global charge	-1
mol weight	169.156
InChIKey	KWQSYZVAOWYCNP-POYBYMJQSA-M
InChI	InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1
SMILES	CC1=C[C@H](O)[C@@](O)(C(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1
SMILES (mnx)	[CH3:1][C:5]1=[CH:4][C@H:6]([OH:9])[C@:8]([C:7](=[O:10])[OH:11])([OH:12])[CH:3]=[CH:2]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58768 chebi:58768 KWQSYZVAOWYCNP-POYBYMJQSA-M	(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CHEBI:49008 chebi:49008 KWQSYZVAOWYCNP-POYBYMJQSA-N	(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CHEBI:182528 chebi:182528 KWQSYZVAOWYCNP-UHFFFAOYSA-N	1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
envipath:...1bcd47d595e6 envipathM:...1bcd47d595e6 KWQSYZVAOWYCNP-POYBYMJQSA-M	4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid
seed.compound:cpd04116 seedM:cpd04116 KWQSYZVAOWYCNP-UHFFFAOYSA-M	4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid 4-methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate dh4mchc
bigg.metabolite:dh4mchc biggM:dh4mchc	Cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate
vmhM:12d4mch35d1c vmhmetabolite:12d4mch35d1c KWQSYZVAOWYCNP-POYBYMJQSA-M	cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate
kegg.compound:C06729 keggC:C06729 KWQSYZVAOWYCNP-UHFFFAOYSA-N	cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid
metacyc.compound:CIS-12-DIHYDROXY-ETCETERA-CARBOXYLATE metacycM:CIS-12-DIHYDROXY-ETCETERA-CARBOXYLATE KWQSYZVAOWYCNP-UHFFFAOYSA-M	cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate 4-methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid
biggM:M_dh4mchc keggC:M_C06729 seedM:M_cpd04116 vmhM:M_12d4mch35d1c	secondary/obsolete/fantasy identifier