| Version |
2.5 |
| Creation Date |
2006-08-13 11:31:08 |
| Update Date |
2009-05-05 20:59:59 |
| Accession Number |
HMDB04083 |
| Secondary Accession Numbers |
Not Available |
| Common Name |
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid |
| Description |
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). |
| Synonyms |
- 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
- 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
|
| Chemical IUPAC Name |
4-(2-amino-3-hydroxy-phenyl)-2,4-dioxo-butanoic acid |
| Chemical Formula |
C10H9NO5 |
| Chemical Structure |
 |
| Chemical Taxonomy |
| Kingdom |
|
| Super Class |
|
| Class |
- Keto-Acids
- Amino Acids
- Amino Ketones
|
| Sub Class |
|
| Family |
|
| Species |
- ketone
- phenol or hydroxyhetarene
- primary amine
- primary aromatic amine
- carboxylic acid
- aromatic compound
|
| Biofunction |
| — |
| Application |
| — |
| Source |
|
|
| Average Molecular Weight |
223.182 |
| Monoisotopic Molecular Weight |
223.048065 |
| Isomeric SMILES |
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O |
| Canonical SMILES |
NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O |
| KEGG Compound ID |
C05645  |
| BioCyc ID |
Not Available |
| BiGG ID |
46189 |
| Wikipedia Link |
Not Available |
| NuGOwiki Link |
HMDB04083 |
| Metagene Link |
HMDB04083 |
| METLIN ID |
Not Available |
| PubChem Compound |
440741 |
| PubChem Substance |
7589333 |
| ChEBI ID |
Not Available |
| CAS Registry Number |
Not Available |
| InChI Identifier |
InChI=1/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) |
| Synthesis Reference |
Not Available |
| Melting Point (Experimental) |
Not Available |
| Experimental Water Solubility |
Not Available
Source: PhysProp
|
| Predicted Water Solubility |
0.71 mg/mL [Predicted by ALOGPS]
Calculated using ALOGPS
|
| Physiological Charge |
-1 |
| State |
Solid |
| Experimental LogP/Hydrophobicity |
0.273
Source: PhysProp
|
| Predicted LogP/Hydrophobicity |
0.91 [Predicted by ALOGPS]
Calculated using ALOGPS
|
| Material Safety Data Sheet (MSDS) |
Not Available |
| MOL File |
Show |
| SDF File |
Show |
| PDB File |
Show |
| 2D Structure |
|
| 3D Structure |
|
| Experimental PDB ID |
Not Available |
| Experimental 1H NMR Spectrum |
Not Available |
| Experimental 13C NMR Spectrum |
Not Available |
| Experimental 13C HSQC Spectrum |
Not Available |
| Predicted 1H NMR Spectrum |
Show Image
Show Peaklist
|
| Predicted 13C NMR Spectrum |
Show Image
Show Peaklist
|
| Mass Spectrum |
Not Available |
| Simplified TOCSY Spectrum |
Not Available |
| BMRB Spectrum |
Not Available |
| Cellular Location |
Not Available |
| Biofluid Location |
Not Available |
| Tissue Location |
Not Available |
| Concentrations (Normal) |
Not Available |
| Concentrations (Abnormal) |
Not Available |
| Associated Disorders |
Not Available |
| OMIM ID |
Not Available |
| Pathways |
|
| General References |
Not Available |
| Metabolic Enzymes |
- Hypothetical protein AADAT
|
|
Enzyme 1
[top]
|
| Enzyme 1 ID |
8585 |
| Enzyme 1 Name |
Hypothetical protein AADAT |
| Enzyme 1 Synonyms |
Not Available |
| Enzyme 1 Gene Name |
AADAT |
| Enzyme 1 Protein Sequence |
>Hypothetical protein AADAT
MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKT
IQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQG
LCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKP
EDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNK
FRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQ
LMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKV
KGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQL
IKESL
|
| Enzyme 1 Number of Residues |
425 |
| Enzyme 1 Molecular Weight |
47352 |
| Enzyme 1 Theoretical pI |
6.96 |
| Enzyme 1 GO Classification |
| Function |
- catalytic activity
- transferase activity
- transferase activity, transferring nitrogenous groups
|
| Process |
- biosynthesis
- metabolism
- physiological process
|
| Component |
| — |
|
| Enzyme 1 General Function |
Transcription |
| Enzyme 1 Specific Function |
Not Available |
| Enzyme 1 Pathways |
Not Available |
| Enzyme 1 Reactions |
Not Available |
| Enzyme 1 Pfam Domain Function |
|
| Enzyme 1 Signals |
Not Available |
| Enzyme 1 Transmembrane Regions |
Not Available |
| Enzyme 1 Essentiality |
Not Available |
| Enzyme 1 GenBank ID Protein |
63995204 |
| Enzyme 1 UniProtKB/Swiss-Prot ID |
Q4W5N8 |
| Enzyme 1 UniProtKB/Swiss-Prot Entry Name |
Q4W5N8_HUMAN |
| Enzyme 1 PDB ID |
Not Available |
| Enzyme 1 Cellular Location |
Not Available |
| Enzyme 1 Gene Sequence |
>1278 bp
ATGAATTACGCACGGTTCATCACGGCAGCGAGCGCAGCCAGAAACCCTTCTCCCATCCGG
ACCATGACTGACATATTGAGCAGAGGACCAAAATCGATGATCTCCTTGGCTGGTGGCTTA
CCAAATCCAAACATGTTTCCTTTTAAGACTGCCGTAATCACTGTAGAAAATGGAAAGACC
ATCCAATTTGGAGAAGAGATGATGAAGAGAGCACTTCAGTATTCTCCGAGTGCTGGAATT
CCAGAGCTTTTGTCCTGGCTAAAACAGTTACAAATAAAATTGCATAATCCTCCTACCATC
CATTACCCACCCAGTCAAGGACAAATGGATCTATGTGTCACATCTGGCAGCCAACAAGGT
CTTTGTAAGGTGTTTGAAATGATCATTAATCCTGGAGATAATGTCCTCCTAGATGAACCT
GCTTATTCAGGAACTCTTCAAAGTCTGCACCCACTGGGCTGCAACATTATTAATGTTGCC
AGTGATGAAAGTGGGATTGTTCCAGATTCCCTAAGAGACATACTTTCCAGATGGAAACCA
GAAGATGCAAAGAATCCCCAGAAAAACACCCCCAAATTTCTTTATACTGTTCCAAATGGC
AACAACCCTACTGGAAACTCATTAACCAGTGAACGCAAAAAGGAAATCTATGAGCTTGCA
AGAAAATATGATTTCCTCATAATAGAAGATGATCCTTACTATTTTCTCCAGTTTAACAAG
TTCAGGGTACCAACATTTCTTTCCATGGATGTTGATGGACGTGTCATCAGAGCTGACTCT
TTTTCAAAAATCATTTCCTCTGGGTTGAGAATAGGATTTTTAACTGGTCCAAAACCCTTA
ATAGAGAGAGTTATTTTACACATACAAGTTTCAACATTGCACCCCAGCACTTTTAACCAG
CTCATGATATCACAGCTTCTACACGAATGGGGAGAAGAAGGTTTCATGGCTCATGTAGAC
AGGGTTATTGATTTCTATAGTAACCAGAAGGATGCAATACTGGCAGCTGCAGACAAGTGG
TTAACTGGTTTGGCAGAATGGCATGTTCCTGCTGCTGGAATGTTTTTATGGATTAAAGTT
AAAGGCATTAATGATGTAAAAGAACTGATTGAAGAAAAGGCCGTTAAGATGGGGGTATTA
ATGCTCCCTGGAAATGCTTTCTACGTCGATAGCTCAGCTCCTAGCCCTTACTTGAGAGCA
TCCTTCTCTTCAGCTTCTCCAGAACAGATGGATGTGGCCTTCCAGGTATTAGCACAACTT
ATAAAAGAATCTTTATGA
|
| Enzyme 1 GenBank Gene ID |
AC084866 |
| Enzyme 1 GeneCard ID |
AADAT |
| Enzyme 1 GenAtlas ID |
AADAT |
| Enzyme 1 HGNC ID |
HGNC:17929 |
| Enzyme 1 Chromosome Location |
4 |
| Enzyme 1 Locus |
4q33 |
| Enzyme 1 SNPs |
SNPJam Report |
| Enzyme 1 General References |
Not Available |
| Enzyme 1 Metabolite References |
Not Available |
