1.0
2011-09-21 00:23:58 UTC
2015-07-21 06:57:29 UTC
FDB023057
Nicotinamide N-oxide
Nicotinamide N-oxide is recognized as an in vivo metabolite of nicotinamide which is a precurser of nicotinamide-adenine dinucleotide (NAD+) in animals. The enzyme that catalyses the reduction of nicotinamide N-oxide to nicotinamide in liver is xanthine oxidase. [HMDB]
1-oxide-(8CI)-nicotinamide
1-oxide-3-Pyridinecarboxamide
1-oxide-nicotinamide
1-Oxy-nicotinamide
3-Pyridinecarboxamide, 1-oxide
Nicotinamide 1-oxide
Nicotinamide N1-oxide
nicotinamide-N-oxide
C6H6N2O2
138.124
138.042927446
3-carbamoylpyridin-1-ium-1-olate
3-pyridinecarboxamide, 1-oxide
1986-81-8
NC(=O)C1=C[N+]([O-])=CC=C1
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
USSFUVKEHXDAPM-UHFFFAOYSA-N
belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
Nicotinamides
Organic compounds
Organoheterocyclic compounds
Pyridines and derivatives
Pyridinecarboxylic acids and derivatives
Aromatic heteromonocyclic compounds
Azacyclic compounds
Carboximidic acids
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organooxygen compounds
Organopnictogen compounds
Aromatic heteromonocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Heteroaromatic compound
Hydrocarbon derivative
Nicotinamide
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
a small molecule
Solid
logp
-1.08
logs
-1.58
solubility
3.66e+00 g/l
logp
-1.7
pka_strongest_acidic
12.76
pka_strongest_basic
-0.0075
iupac
3-carbamoylpyridin-1-ium-1-olate
average_mass
138.124
mono_mass
138.042927446
smiles
NC(=O)C1=C[N+]([O-])=CC=C1
formula
C6H6N2O2
inchi
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
inchikey
USSFUVKEHXDAPM-UHFFFAOYSA-N
polar_surface_area
68.55
refractivity
36.67
polarizability
12.66
rotatable_bond_count
1
acceptor_count
2
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::CMs
9746
Specdb::CMs
130569
Specdb::CMs
138303
Specdb::MsIr
1823
Specdb::MsIr
1824
Specdb::MsIr
1825
Specdb::NmrOneD
128918
Specdb::NmrOneD
128919
Specdb::NmrOneD
128920
Specdb::NmrOneD
128921
Specdb::NmrOneD
128922
Specdb::NmrOneD
128923
Specdb::NmrOneD
128924
Specdb::NmrOneD
128925
Specdb::NmrOneD
128926
Specdb::NmrOneD
128927
Specdb::NmrOneD
128928
Specdb::NmrOneD
128929
Specdb::NmrOneD
128930
Specdb::NmrOneD
128931
Specdb::NmrOneD
128932
Specdb::NmrOneD
128933
Specdb::NmrOneD
128934
Specdb::NmrOneD
128935
Specdb::NmrOneD
128936
Specdb::NmrOneD
128937
Specdb::MsMs
287530
Specdb::MsMs
287531
Specdb::MsMs
287532
Specdb::MsMs
326401
Specdb::MsMs
326402
Specdb::MsMs
326403
Specdb::MsMs
2365657
Specdb::MsMs
2365658
Specdb::MsMs
2365659
Specdb::MsMs
2596981
Specdb::MsMs
2596982
Specdb::MsMs
2596983
HMDB02730
#<Reference:0x00005556746fb498>
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