1.0
2011-09-21 00:27:48 UTC
2015-07-21 06:57:38 UTC
FDB023305
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7). [HMDB]
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
C10H9NO5
223.1822
223.048072403
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O
InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
YCJNYHCCOXVYAF-UHFFFAOYSA-N
belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Alkyl-phenylketones
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alpha-hydroxy ketones
Alpha-keto acids and derivatives
Amino acids
Aniline and substituted anilines
Aryl alkyl ketones
Benzoyl derivatives
Beta-diketones
Butyrophenones
Carboxylic acids
Gamma-keto acids and derivatives
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Organopnictogen compounds
Primary amines
Vinylogous amides
o-Aminophenols
1,3-dicarbonyl compound
1,3-diketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl-phenylketone
Alpha-hydroxy ketone
Alpha-keto acid
Amine
Amino acid
Amino acid or derivatives
Aminophenol
Aniline or substituted anilines
Aromatic homomonocyclic compound
Aryl alkyl ketone
Benzenoid
Benzoyl
Butyrophenone
Carboxylic acid
Carboxylic acid derivative
Gamma-keto acid
Hydrocarbon derivative
Keto acid
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
O-aminophenol
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organopnictogen compound
Phenol
Primary amine
Vinylogous amide
dioxo monocarboxylic acid
Solid
logp
0.91
logs
-2.50
solubility
7.10e-01 g/l
logp
0.44
pka_strongest_acidic
1.9
pka_strongest_basic
3.34
iupac
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
average_mass
223.1822
mono_mass
223.048072403
smiles
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O
formula
C10H9NO5
inchi
InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
inchikey
YCJNYHCCOXVYAF-UHFFFAOYSA-N
polar_surface_area
117.69
refractivity
54.83
polarizability
20.13
rotatable_bond_count
4
acceptor_count
6
donor_count
3
physiological_charge
-1
formal_charge
0
Tryptophan Metabolism
SMP00063
map00380
Specdb::CMs
15537
Specdb::CMs
38709
Specdb::CMs
136251
Specdb::CMs
143985
Specdb::MsMs
300406
Specdb::MsMs
300407
Specdb::MsMs
300408
Specdb::MsMs
342676
Specdb::MsMs
342677
Specdb::MsMs
342678
Specdb::MsMs
2664556
Specdb::MsMs
2664557
Specdb::MsMs
2664558
Specdb::MsMs
3017706
Specdb::MsMs
3017707
Specdb::MsMs
3017708
HMDB04083
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
Kynurenine--oxoglutarate transaminase 1
Q16773
CCBL1
Kynurenine--oxoglutarate transaminase 3
Q6YP21
CCBL2
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
Q8N5Z0
AADAT