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

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(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate

	Properties	Image
MNX_ID	MNXM1866
reference	chebi:57412
formula	C₈H₆O₆
global charge	-2
mol weight	198.13
InChIKey	UKFMEOHAOCKDOL-YLWLKBPMSA-L
InChI	InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1
SMILES	O=C([O-])C1=C[C@H](O)[C@@](O)(C(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][C@@:8]([C:7](=[O:12])[OH:13])([OH:14])[C@@H:5]([OH:9])[CH:3]=[C:4]1[C:6](=[O:10])[OH:11]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57412 chebi:57412 UKFMEOHAOCKDOL-YLWLKBPMSA-L	(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
metacyc.compound:CPD-1943 metacycM:CPD-1943 UKFMEOHAOCKDOL-YLWLKBPMSA-L	(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate (1R,2S)-dihydroxy-1,4-dicarboxy-3,5-cyclohexadiene (1R,2S)-dihydroxy-3,5-cyclohexadiene-1,4-dicarboxylic acid (1R,6S)-dihydroxycyclohexa-2,4-dicarboxylate (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4- (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate Cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate cis-4,5-dihydroxycyclohexa-1(6),d-diene-1,4-dicarboxylate terephthalate-1,2-cis-dihydrodiol
vmhM:M00052 vmhmetabolite:M00052 UKFMEOHAOCKDOL-YLWLKBPMSA-N	(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
kegg.compound:C06318 keggC:C06318 UKFMEOHAOCKDOL-YLWLKBPMSA-N	(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate Terephthalate-1,2-cis-dihydrodiol cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate
CHEBI:15564 chebi:15564 UKFMEOHAOCKDOL-YLWLKBPMSA-N	(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate (1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate (3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate Terephthalate-1,2-cis-dihydrodiol cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate
envipath:...67500f0ed9dd envipathM:...67500f0ed9dd UKFMEOHAOCKDOL-YLWLKBPMSA-L	Terephthalate-1,2-cis-dihydrodiol
seed.compound:cpd03759 seedM:cpd03759 UKFMEOHAOCKDOL-YLWLKBPMSA-L	Terephthalate-1,2-cis-dihydrodiol (1R,2S)-dihydroxy-1,4-dicarboxy-3,5-cyclohexadiene (1R,2S)-dihydroxy-3,5-cyclohexadiene-1,4-dicarboxylic acid (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate (1R,6S)-dihydroxycyclohexa-2,4-dicarboxylate (1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate (3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4- (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate Cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate cis-4,5-dihydroxycyclohexa-1(6),d-diene-1,4-dicarboxylate terephthalate-1,2-cis-dihydrodiol
chebi:10828 chebi:10892 chebi:12796 chebi:18573 chebi:217 chebi:23295 keggC:M_C06318 seedM:M_cpd03759 vmhM:M_M00052	secondary/obsolete/fantasy identifier