| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:34:26 UTC |
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| Update Date | 2020-04-22 15:49:07 UTC |
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| BMDB ID | BMDB0012221 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Dopaxanthin |
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| Description | Dopaxanthin belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Dopaxanthin. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-Dihydropyridine-2,6-dicarboxylic acid | HMDB | | (2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate | HMDB |
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| Chemical Formula | C18H18N2O8 |
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| Average Molecular Weight | 390.3441 |
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| Monoisotopic Molecular Weight | 390.106315562 |
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| IUPAC Name | (2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid |
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| Traditional Name | dopaxanthin |
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| CAS Registry Number | 71199-31-0 |
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| SMILES | OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1 |
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| InChI Key | YSNPSKZBOQYUHH-AFUNOPLTSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Tyrosine and derivatives |
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| Alternative Parents | |
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| Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- 3-phenylpropanoic-acid
- Alpha-amino acid
- Amphetamine or derivatives
- L-alpha-amino acid
- Tricarboxylic acid or derivatives
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Tetrahydropyridine
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Hydropyridine
- Shiff base
- Amino acid
- Aldimine
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Imine
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | Not Available |
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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 | |
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