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

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3-dehydroquinate

	Properties	Image
MNX_ID	MNXM736874
reference	chebi:32364
formula	C₇H₉O₆
global charge	-1
mol weight	189.143
InChIKey	WVMWZWGZRAXUBK-SYTVJDICSA-M
InChI	InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1
SMILES	O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
SMILES (mnx)	[CH2:1]1[C@@H:3]([OH:8])[C@H:5]([OH:10])[C:4](=[O:9])[CH2:2][C@:7]1([C:6](=[O:11])[OH:12])[OH:13]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	25
in models (compartimentalized)	12

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-964921 reactomeM:R-ALL-964921 CHEBI:32364 chebi:32364 WVMWZWGZRAXUBK-SYTVJDICSA-M	3-dehydroquinate 3-Dehydroquinate 5-Dehydroquinate rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate
sabiork.compound:27311 sabiorkM:27311 WVMWZWGZRAXUBK-SYTVJDICSA-M	(-)-3-Dehydroquinate
CHEBI:177449 chebi:177449 WVMWZWGZRAXUBK-UHFFFAOYSA-N	1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
bigg.metabolite:3dhq biggM:3dhq envipath:...302d1e14344a envipathM:...302d1e14344a WVMWZWGZRAXUBK-UHFFFAOYSA-M	3-Dehydroquinate
vmhM:3dhq vmhmetabolite:3dhq WVMWZWGZRAXUBK-SYTVJDICSA-M	3-Dehydroquinate (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
sabiork.compound:5328 sabiorkM:5328 kegg.compound:C00944 keggC:C00944 WVMWZWGZRAXUBK-SYTVJDICSA-M WVMWZWGZRAXUBK-SYTVJDICSA-N	3-Dehydroquinate 3-Dehydroquinic acid 5-Dehydroquinate 5-Dehydroquinic acid
hmdb:HMDB0012710 WVMWZWGZRAXUBK-SYTVJDICSA-N	3-Dehydroquinic acid (1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid 1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 3-Dehydroquinate 3-dehydroquinic acid 5-Dehydroquinate 5-Dehydroquinic acid Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid
metacyc.compound:DEHYDROQUINATE metacycM:DEHYDROQUINATE WVMWZWGZRAXUBK-SYTVJDICSA-M	3-dehydroquinate 3-dehydroquinic acid 5-de-H-quinate 5-dehydroquinate 5-dehydroquinic acid rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate
CHEBI:17947 chebi:17947 WVMWZWGZRAXUBK-SYTVJDICSA-N	3-dehydroquinic acid 3-Dehydroquinic acid 5-Dehydroquinic acid rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
seed.compound:cpd00699 seedM:cpd00699 WVMWZWGZRAXUBK-SYTVJDICSA-M	5-Dehydroquinate 3-Dehydroquinate 3-Dehydroquinic acid 3-dehydroquinate 3-dehydroquinic acid 3dhq 5-Dehydroquinic acid 5-de-H-quinate 5-dehydroquinate 5-dehydroquinic acid rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate
hmdb:HMDB12710 chebi:11781 chebi:12122 chebi:1487 chebi:19997 chebi:42078 biggM:M_3dhq keggC:M_C00944 seedM:M_cpd00699 vmhM:M_3dhq	secondary/obsolete/fantasy identifier