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

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(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate

	Properties	Image
MNX_ID	MNXM2354
reference	chebi:58420
formula	C₁₀H₁₃O₄
global charge	-1
mol weight	197.21
InChIKey	BUZNWVREDOAOGD-DTWKUNHWSA-M
InChI	InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1
SMILES	CC(C)C1=CC=C(C(=O)[O-])[C@@H](O)[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1
SMILES (mnx)	[CH3:1][CH:5]([CH3:2])[C:6]1=[CH:3][CH:4]=[C:7]([C:10]([OH:13])=[O:14])[C@@H:9]([OH:12])[C@H:8]1[OH:11]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58420 chebi:58420 BUZNWVREDOAOGD-DTWKUNHWSA-M	(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate
metacyc.compound:CPD-1005 metacycM:CPD-1005 BUZNWVREDOAOGD-DTWKUNHWSA-M	(2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate (5S,6R)-5,6-dihydroxy-4-isopropylcyclohexa-1,3-diene-1-carboxylate cis-2,3-dihydroxy-2,3-dihydro-p-cumate
envipath:...00368b59d0da envipathM:...00368b59d0da vmhM:23d23dpcmt vmhmetabolite:23d23dpcmt BUZNWVREDOAOGD-DTWKUNHWSA-M BUZNWVREDOAOGD-DTWKUNHWSA-N	cis-2,3-Dihydroxy-2,3-dihydro-p-cumate
kegg.compound:C06579 keggC:C06579 BUZNWVREDOAOGD-DTWKUNHWSA-N	cis-2,3-Dihydroxy-2,3-dihydro-p-cumate (2R,3S)-2,3-Dihydroxy-2,3-dihydro-p-cumate cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
seed.compound:cpd03986 seedM:cpd03986 BUZNWVREDOAOGD-DTWKUNHWSA-M	cis-2,3-Dihydroxy-2,3-dihydro-p-cumate (2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate (5S,6R)-5,6-dihydroxy-4-isopropylcyclohexa-1,3-diene-1-carboxylate cis-2,3-dihydroxy-2,3-dihydro-p-cumate cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
CHEBI:18242 chebi:18242 BUZNWVREDOAOGD-DTWKUNHWSA-N	cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid (2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate cis-2,3-Dihydroxy-2,3-dihydro-p-cumate cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid
chebi:10466 chebi:12805 chebi:23281 chebi:23302 keggC:M_C06579 seedM:M_cpd03986 vmhM:M_23d23dpcmt	secondary/obsolete/fantasy identifier