| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:16:57 UTC |
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| Update date | 2015-07-21 06:57:17 UTC |
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| Primary ID | FDB022618 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | L-Dopachrome |
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| Description | L-Dopachrome 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. L-Dopachrome is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 89762-39-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-L-Carboxy-2,3-dihydroindole-5,6-quinone | HMDB | | 2-L-carboxy-2,3-dihydroindole-5,6-quinone | hmdb | | L-dopachrome | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C9H7NO4 |
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| IUPAC name | (2S)-5,6-dioxo-2,4,5,6-tetrahydro-1H-indole-2-carboxylic acid |
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| InChI Identifier | InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1,3,6,10H,2H2,(H,13,14)/t6-/m0/s1 |
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| InChI Key | CKZOQLKEDKSKJR-LURJTMIESA-N |
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| Isomeric SMILES | OC(=O)[C@H]1NC2=CC(=O)C(=O)CC2=C1 |
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| Average Molecular Weight | 193.1562 |
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| Monoisotopic Molecular Weight | 193.037507717 |
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| Classification |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | L-alpha-amino acids |
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| Alternative Parents | |
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| Substituents | - L-alpha-amino acid
- Indole or derivatives
- Pyrroline carboxylic acid
- Pyrroline carboxylic acid or derivatives
- Cyclohexenone
- Pyrroline
- Vinylogous amide
- Ketone
- Amino acid
- Cyclic ketone
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Monocarboxylic acid or derivatives
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | L-Dopachrome, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-0900000000-b29aeb2f316d1be5cc27 | Spectrum | | Predicted GC-MS | L-Dopachrome, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-4940000000-064b2c27513d736d4a3a | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0900000000-15655f8c3742466db9e5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-7e9500b1b8bb20b775f5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00b9-9800000000-7bf7e0ac2182eb92b5b3 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-ba3610e73ecb5b70f371 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006w-0900000000-e8757ea0a01dda3b8657 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006w-2900000000-905b41c7cddb19052686 | 2017-09-01 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 17216120 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C01693 |
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| Pubchem Compound ID | 439549 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 15772 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB01430 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | 1443253 |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | | Name | Gene Name | UniProt ID |
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| Macrophage migration inhibitory factor | MIF | P14174 |
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| Pathways | |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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