3-Dehydroquinic acid
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3-Dehydroquinic acid
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CAS No:
10534-44-8
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Formula:
C7H10O6
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Chemical Name:
3-Dehydroquinic acid
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Synonyms:
Cyclohexanecarboxylic acid,1,3,4-trihydroxy-5-oxo-,(1R,3R,4S)-;Cyclohexanecarboxylic acid,1,3,4-trihydroxy-5-oxo-,[1R-(1α,3β,4α)]-;(1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid;Quinic acid,5-dehydro-;5-Dehydroquinic acid;3-Dehydroquinic acid;2922-43-2
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CAS No:
Description
Solid
3-dehydroquinic acid is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.
Computed Properties
Molecular Weight:190.15
XLogP3:-2.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:190.04773803
Monoisotopic Mass:190.04773803
Topological Polar Surface Area:115
Heavy Atom Count:13
Complexity:249
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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