1.0
2020-04-20 17:33:45 UTC
2020-04-21 18:02:32 UTC
FDB112185
Diketogulonic acid
C6H8O7
192.1235
192.02700261
(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
diketogulonic acid
OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O
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
GJQWCDSAOUMKSE-STHAYSLISA-N
belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
Sugar acids and derivatives
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Aliphatic acyclic compounds
Acyloins
Alpha-diketones
Alpha-hydroxy ketones
Alpha-keto acids and derivatives
Beta-hydroxy ketones
Beta-keto acids and derivatives
Carboxylic acids
Hexoses
Hydrocarbon derivatives
Medium-chain keto acids and derivatives
Monocarboxylic acids and derivatives
Organic oxides
Polyols
Primary alcohols
Secondary alcohols
Acyloin
Alcohol
Aliphatic acyclic compound
Alpha-diketone
Alpha-hydroxy ketone
Alpha-keto acid
Beta-hydroxy ketone
Beta-keto acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hexose monosaccharide
Hydrocarbon derivative
Keto acid
Ketone
Medium-chain keto acid
Monocarboxylic acid or derivatives
Monosaccharide
Organic oxide
Polyol
Primary alcohol
Secondary alcohol
Sugar acid
Oxo fatty acids
alpha-diketone
carbohydrate acid
dioxo monocarboxylic acid
hydroxy monocarboxylic acid
logp
-1.77
logs
-0.51
solubility
5.99e+01 g/l
logp
-1.6
pka_strongest_acidic
2.38
pka_strongest_basic
-3
iupac
(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
average_mass
192.1235
mono_mass
192.02700261
smiles
OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O
formula
C6H8O7
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
polar_surface_area
132.13
refractivity
37.04
polarizability
15.88
rotatable_bond_count
5
acceptor_count
7
donor_count
4
physiological_charge
-1
formal_charge
0
Specdb::CMs
10826
Specdb::CMs
38924
Specdb::CMs
134204
Specdb::CMs
141938
Specdb::MsIr
2321
Specdb::MsIr
2322
Specdb::MsIr
2323
Specdb::MsMs
289840
Specdb::MsMs
289841
Specdb::MsMs
289842
Specdb::MsMs
329392
Specdb::MsMs
329393
Specdb::MsMs
329394
Specdb::MsMs
2827842
Specdb::MsMs
2827843
Specdb::MsMs
2827844
Specdb::MsMs
2850529
Specdb::MsMs
2850530
Specdb::MsMs
2850531
Specdb::NmrOneD
61372
Specdb::NmrOneD
61373
Specdb::NmrOneD
61374
Specdb::NmrOneD
61375
Specdb::NmrOneD
61376
Specdb::NmrOneD
61377
Specdb::NmrOneD
61378
Specdb::NmrOneD
61379
Specdb::NmrOneD
61380
Specdb::NmrOneD
61381
Specdb::NmrOneD
61382
Specdb::NmrOneD
61383
Specdb::NmrOneD
61384
Specdb::NmrOneD
61385
Specdb::NmrOneD
61386
Specdb::NmrOneD
61387
Specdb::NmrOneD
61388
Specdb::NmrOneD
61389
Specdb::NmrOneD
61390
Specdb::NmrOneD
61391
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823