Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:14:59 UTC |
---|
Update date | 2020-09-17 15:38:51 UTC |
---|
Primary ID | FDB022501 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Dopaquinone |
---|
Description | Dopaquinone belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Dopaquinone is a very strong basic compound (based on its pKa). Dopaquinone exists in all living organisms, ranging from bacteria to humans. dopaquinone can be biosynthesized from L-dopa; which is mediated by the enzyme tyrosinase. An L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. In humans, dopaquinone is involved in the metabolic disorder called tyrosinemia type I. |
---|
CAS Number | 4430-97-1 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C9H9NO4 |
---|
IUPAC name | (2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid |
---|
InChI Identifier | InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 |
---|
InChI Key | AHMIDUVKSGCHAU-LURJTMIESA-N |
---|
Isomeric SMILES | N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O |
---|
Average Molecular Weight | 195.1721 |
---|
Monoisotopic Molecular Weight | 195.053157781 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | L-alpha-amino acids |
---|
Alternative Parents | |
---|
Substituents | - L-alpha-amino acid
- O-benzoquinone
- Quinone
- Ketone
- Amino acid
- Cyclic ketone
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Source: Biological location: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Dopaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fml-5900000000-3f77b48d5f42d8951324 | Spectrum | Predicted GC-MS | Dopaquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9570000000-5d835cfbd2b202044cb7 | Spectrum | Predicted GC-MS | Dopaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufs-0900000000-093c511b443d87916930 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-1900000000-fc3bdef4314080b351c1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9200000000-07d0c6318c984ef80e41 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-7481c7c6fe6294da272c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0900000000-04347396e1171463fb62 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-7900000000-13ce3640966908fffe55 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c319fd057861dc7d7ad4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00e9-3900000000-b64033d6c2ec2ca4314b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-cde5f7d52f36428ed06e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udj-0900000000-2ca1383c9487e79be90a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ff0-0900000000-92f4bf729acf4be5b6bf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00e9-8900000000-d3972df871a20993fe05 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 388447 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C00822 |
---|
Pubchem Compound ID | 439316 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 16852 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB01229 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | 36114 |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|