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2,3-Diketogulonic Acid

CAT: 1596-AR-A02626-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
3445-22-5
Synonyms
(4R,5S) -4,5,6-trihydroxy-2,3-dioxohexanoic acid
Molecular Formula
C6H8O7
Molecular Weight
192.12
API Name
Ascorbic Acid

Chemical Information

(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate

2,3-diketogulonic acid is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a carbohydrate acid, a hydroxy monocarboxylic acid, a dioxo monocarboxylic acid and an alpha-diketone. It is a conjugate acid of a 2,3-diketogulonate.

CAS Number3445-22-5
PubChem CID440390
IUPAC Name(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
Molecular FormulaC6H8O7
Molecular Weight192.12
XLogP-1.8
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count13
Formal Charge0
Complexity233
SMILES
C([C@@H]([C@H](C(=O)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/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1
InChIKey
GJQWCDSAOUMKSE-STHAYSLISA-N
Chemical Structure
2D Structure
2D structure of (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate
CAS: 3445-22-5
CID: 440390
Formula: C6H8O7
MW: 192.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.12
XLogP3-1.8
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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FD158702-012,3-Diketogulonic acid potassium
TRC-D467925-25MG2,3-Diketogulonic Acid Potassium Salt (Technical Grade)
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