DQA

1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID

Created:	2003-01-20
Last modified:	2024-09-27

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4 entries where DQA is found as a standalone ligand1 entries where DQA is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	3
Bond Count	23
Aromatic Bond Count	0

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Chemical Component Summary
Name	1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
Synonyms	3-DEHYDROQUINIC ACID
Systematic Name (OpenEye OEToolkits)	(1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid
Formula	C₇ H₁₀ O₆
Molecular Weight	190.151
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(O)C(O)CC(O)(C(=O)O)C1
SMILES	CACTVS	3.341	O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(=O)CC1(C(=O)O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
InChI	InChI	1.03	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)/t3-,5+,7-/m1/s1
InChIKey	InChI	1.03	WVMWZWGZRAXUBK-SYTVJDICSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03868
Name	3-Dehydroquinic Acid
Groups	experimental
Synonyms	3-Dehydroquinic Acid
Categories	Acids, Carbocyclic Cyclohexanecarboxylic Acids Hydroxy Acids

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
3-dehydroquinate dehydratase	MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFF...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682