| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:19:56 UTC |
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| Update Date | 2020-04-22 15:16:46 UTC |
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| BMDB ID | BMDB0006045 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Dityrosine |
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| Description | Dityrosine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review a small amount of articles have been published on Dityrosine. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Bityrosine | HMDB | | O,O'-dityrosine | HMDB | | O,O-Dityrosine | HMDB | | 2-Amino-3-[4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-4-yl]propanoate | Generator, HMDB |
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| Chemical Formula | C18H20N2O6 |
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| Average Molecular Weight | 360.3612 |
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| Monoisotopic Molecular Weight | 360.132136382 |
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| IUPAC Name | 2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid |
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| Traditional Name | 2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid |
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| CAS Registry Number | 980-21-2 |
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| SMILES | NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O |
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| InChI Identifier | InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26) |
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| InChI Key | FHOZGLMQYMAREG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Lignans, neolignans and related compounds |
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| Alternative Parents | |
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| Substituents | - Phenylalanine or derivatives
- Neolignan skeleton
- Biphenyl
- 3-phenylpropanoic-acid
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Carboxylic acid
- Carboxylic acid derivative
- Primary aliphatic amine
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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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