Dityrosine
PubChem CID
107904
Structure
Molecular Formula
Synonyms
- Dityrosine
- 980-21-2
- Bityrosine
- o,o-Dityrosine
- 2-amino-3-[3-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
Molecular Weight
360.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2024-12-28
Chemical Structure Depiction
2-amino-3-[3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OQALFHMKVSJFRR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C18H20N2O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3,3'-dityrosine
- bityrosine
- dityrosine
- o,o-dityrosine
- Dityrosine
- 980-21-2
- Bityrosine
- o,o-Dityrosine
- 2-amino-3-[3-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
- 2-Amino-3-[5'-(2-amino-2-carboxy-ethyl)-6,2'-dihydroxy-biphenyl-3-yl]-propionic acid
- CHEBI:50607
- alpha,alpha'-Diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid
- 3,3'-(6,6'-dihydroxy-[1,1'-biphenyl]-3,3'-diyl)bis(2-aminopropanoic acid)
- 2-amino-3-[3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
- 3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)
- (1,1'-Biphenyl)-3,3'-dipropanoic acid, alpha,alpha'-diamino-6,6'-dihydroxy-
- 2-Amino-3-(4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-(1,1'-biphenyl)-4-yl)propanoate
- 2-Amino-3-[4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-4-yl]propanoate
- Dityrosine Dihydrochloride
- SCHEMBL338068
- DTXSID101318376
- BCP31111
- SB40342
- AS-88609
- 1ST159349
- NS00134129
- Q15889293
- Bityrosine pound>>o,o-Dityrosine pound>>3,3'-dityrosine
- 3,3'-(6,6'-dihydroxy-[1,1'-biphenyl]-3,3'-diyl)bis(2-aminopropanoicacid)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
360.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
360.13213636 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
360.13213636 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
167Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
458
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OQALFHMKVSJFRR-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingLL-dityrosinehttp://www.hmdb.ca/metabolites/HMDB0254132
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database6,6'-Dihydroxy-3,3'-biphenyldialaninehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00054519
- Natural Product Activity and Species Source (NPASS)
- Springer Nature
- WikidataDityrosinehttps://www.wikidata.org/wiki/Q15889293
- WikipediaTechnetium (99mTc) pentetic acidhttps://en.wikipedia.org/wiki/Technetium_(99mTc)_pentetic_acidDityrosinehttps://en.wikipedia.org/wiki/Dityrosine
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403573618https://pubchem.ncbi.nlm.nih.gov/substance/403573618
- NCBI
CONTENTS