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| CAS No.: | 17510-99-5 |
|---|---|
| Name: | 4,5,6-trihydroxy-2-oxo-hexanoic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C6H10O6 |
| Molecular Weight: | 178.142 |
| Synonyms: | D-erythro-Hexulosonicacid, 3-deoxy- (6CI,7CI);2-Dehydro-3-deoxy-D-gluconic acid;2-Keto-3-Deoxy-D-gluconic acid;2-Oxo-3-deoxy-D-gluconate;2-keto-3-Deoxy-D-gluconate;2-keto-3-Deoxygluconic acid;3-Deoxy-2-oxo-D-gluconate;3-Deoxy-D-erythro-hex-2-ulosonic acid; |
| Density: | 1.582 g/cm3 |
| Boiling Point: | 467.5 °C at 760 mmHg |
| Flash Point: | 250.6 °C |
| PSA: | 115.06000 |
| LogP: | -2.25570 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
- 328-42-7
Oxalacetic acid
- 453-17-8
D-Glyceraldehyde
A
- 56742-44-0
(4R,5R)-3-deoxy-2-hexulosonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| (i) aq. KOH, (ii) (decarboxylation); Multistep reaction; |
| Conditions | Yield |
|---|---|
| (i) aq. KOH, (ii) (decarboxylation); Multistep reaction; |
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| With acidic cationen-exchanger; water |
- 453-17-8
D-Glyceraldehyde
- 113-24-6
sodium pyruvate
A
- 56742-44-0
(4R,5R)-3-deoxy-2-hexulosonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| With Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase; sodium phosphate at 70℃; pH=6; Enzyme kinetics; |
- 5736-03-8
(d,l) isopropylidene glyceraldehyde
A
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| With Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase at 50℃; for 3h; pH=7; Title compound not separated from byproducts; |
- 4134-97-8, 30382-30-0, 50455-94-2, 82399-12-0, 4084-27-9
3-deoxyglucosone
A
- 7284-15-3
2-deoxy-D-ribonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
C
- 127-17-3
2-oxo-propionic acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium hydroxide In water at 130℃; for 5h; pH=8; Kinetics; Sealed tube; |
- 582-52-5
1,2:5,6-di-O-isopropylidene-α-D-glucofuranose
A
- 7284-15-3
2-deoxy-D-ribonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: 1H-imidazole; sodium hydride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 1.2: 2 h / Inert atmosphere 1.3: 1 h / Inert atmosphere 2.1: tri-n-butyl-tin hydride / toluene / Reflux 3.1: sulfuric acid / water / 1 h / Reflux 4.1: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction 5.1: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube View Scheme |
- 16667-96-2
1,2,5,6-di-O-isopropylidene-α-D-glucofuranose-3-O-(S-methylxanthate)
A
- 7284-15-3
2-deoxy-D-ribonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: tri-n-butyl-tin hydride / toluene / Reflux 2: sulfuric acid / water / 1 h / Reflux 3: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction 4: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube View Scheme |
- 4613-62-1
3-deoxy-1,2;5,6-di-O-isopropylidene-α-D-glucofuranoside
A
- 7284-15-3
2-deoxy-D-ribonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfuric acid / water / 1 h / Reflux 2: sodium hydroxide; oxygen; catalase / water / 5 h / 25 °C / pH 7.0 / Enzymatic reaction 3: sodium hydroxide; oxygen / water / 5 h / 130 °C / pH 8 / Sealed tube View Scheme |
- 453-17-8
D-Glyceraldehyde
- 127-17-3
2-oxo-propionic acid
A
- 56742-44-0
(4R,5R)-3-deoxy-2-hexulosonic acid
B
- 17510-99-5
4,5,6-trihydroxy-2-oxohexanoic acid
| Conditions | Yield |
|---|---|
| With 2-keto-3-deoxygluconate aldolase from Sulfolobus acidocaldarius at 50℃; Reagent/catalyst; Aldol Addition; Enzymatic reaction; stereoselective reaction; | A n/a B n/a |
| With recombinant aldolase A0A081HJP9 from Pseudomonas aeruginosa In aq. buffer for 24h; pH=8; Reagent/catalyst; Aldol Addition; Enzymatic reaction; |
- Total:13 Page 1 of 1 1
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Specification
The 2-Keto-3-deoxygluconate, with the CAS registry number 17510-99-5, is also known as 3-Deoxy-2-oxo-D-gluconate. This chemical's molecular formula is C6H10O6 and molecular weight is 178.14. Its IUPAC name is called 3-deoxy-D-erythro-hex-2-ulosonic acid.
Physical properties of 2-Keto-3-deoxygluconate: (1)ACD/LogP: -2.82; (2)ACD/LogD (pH 5.5): -5.85; (3)ACD/LogD (pH 7.4): -6.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 35.96 cm3; (13)Molar Volume: 112.5 cm3; (14)Surface Tension: 85.8 dyne/cm; (15)Density: 1.582 g/cm3; (16)Flash Point: 250.6 °C; (17)Enthalpy of Vaporization: 84.11 kJ/mol; (18)Boiling Point: 467.5 °C at 760 mmHg; (19)Vapour Pressure: 1.05E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)O)C[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1
(3)InChIKey: WPAMZTWLKIDIOP-WVZVXSGGBW