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2,5-Diketo-D-Gluconic Acid

CAT: 1299-RG-P022608-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-P022608-01Size:10 mg
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CAS Number
2595-33-7
Synonyms
(3S,4S) -3,4,6-trihydroxy-2,5-dioxohexanoic acid
Molecular Formula
C6H8O7
Molecular Weight
192.12
Product Name Synonym
(3S,4S) -3,4,6-trihydroxy-2,5-dioxohexanoic acid

Chemical Information

2,5-diketo-D-gluconic acid

2,5-didehydro-D-gluconic acid is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.

CAS Number2595-33-7
PubChem CID102287
IUPAC Name(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoic acid
Molecular FormulaC6H8O7
Molecular Weight192.12
XLogP-2.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count13
Formal Charge0
Complexity233
SMILES
C(C(=O)[C@H]([C@@H](C(=O)C(=O)O)O)O)O
InChI
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1
InChIKey
RXMWXENJQAINCC-DMTCNVIQSA-N
Chemical Structure
2D Structure
2D structure of 2,5-diketo-D-gluconic acid
CAS: 2595-33-7
CID: 102287
Formula: C6H8O7
MW: 192.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.12
XLogP3-2.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass192.02700259
Monoisotopic Mass192.02700259
Topological Polar Surface Area132 Ų
Heavy Atom Count13
Formal Charge0
Complexity233
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS1185245-01Recombinant Escherichia coli 2,5-diketo-D-gluconic acid reductase B (dkgB)
MBS1425802-01Recombinant Salmonella typhi 2,5-diketo-D-gluconic acid reductase B (dkgB)
MBS1439661-01Recombinant Salmonella typhimurium 2,5-diketo-D-gluconic acid reductase B (dkgB)
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