Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:45:51 UTC |
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Update Date | 2020-05-21 16:28:46 UTC |
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BMDB ID | BMDB0001430 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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. Based on a literature review a small amount of articles have been published on L-Dopachrome. |
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Structure | |
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Synonyms | Value | Source |
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2-L-Carboxy-2,3-dihydroindole-5,6-quinone | ChEBI | (2S)-2,3,5,6-Tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid | HMDB | (2S)-5,6-Dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid | HMDB | L-Dopachrome | HMDB |
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Chemical Formula | C9H7NO4 |
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Average Molecular Weight | 193.158 |
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Monoisotopic Molecular Weight | 193.037507709 |
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IUPAC Name | (2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid |
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Traditional Name | L-dopachrome |
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CAS Registry Number | 89762-39-0 |
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SMILES | OC(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 |
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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/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1 |
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InChI Key | VJNCICVKUHKIIV-LURJTMIESA-N |
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Chemical Taxonomy |
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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
- Dihydroindole
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine
- Vinylogous amide
- Amino acid
- Ketone
- Cyclic ketone
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Monocarboxylic acid or derivatives
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Amine
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0900000000-7d241073b22105a8fd50 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-323f4bcd8528fb467c2b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ba-7900000000-13c63b10c546db28b452 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-7278b78e7703333d1049 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006w-0900000000-37fa92b16a4a5557156c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006w-2900000000-a811e0992f3245b7b855 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-becbc589150d5f7b8591 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-96e2a94dd742e6e1937c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006w-1900000000-1956f467b1b38dab6842 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-ae6d437a06113eb43338 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004m-0900000000-5329f1d5b80270050bbb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006y-8900000000-bfc43ab0afc8b1b28daf | View in MoNA |
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