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Tyrosyl-Aspartate

PubChem CID
19816752
Structure
Tyrosyl-Aspartate_small.png
Tyrosyl-Aspartate_3D_Structure.png
Molecular Formula
Synonyms
  • Tyrosyl-Aspartate
  • Tyrosylaspartate
  • L-Tyrosyl-L-Aspartate
  • Tyrosine Aspartate dipeptide
  • Tyrosine-Aspartate dipeptide
Molecular Weight
296.28 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18
Description
Tyrosyl-Aspartate is a dipeptide.
See also: Tyr-Asp (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tyrosyl-Aspartate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Tyr-DL-Asp-OH
Sequence
YD
PLN
H-YD-OH
HELM
PEPTIDE1{(Y,[dY]).(D,[dD])}$$$$V2.0
IUPAC
DL-tyrosyl-DL-aspartic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C13H16N2O6/c14-9(5-7-1-3-8(16)4-2-7)12(19)15-10(13(20)21)6-11(17)18/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QZOSVNLXLSNHQK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)O)N)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C13H16N2O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 HMDB ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
296.10083623 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
296.10083623 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
150 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4.2 Experimental Properties

4.2.1 Physical Description

Solid

4.2.2 LogP

-2.94
Extrapolated

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 MS-MS

NIST Number
1087404
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
297.1081
Total Peaks
16
m/z Top Peak
136
m/z 2nd Highest
280
m/z 3rd Highest
279.2
Thumbnail
Thumbnail

7 Chemical Vendors

8 Food Additives and Ingredients

8.1 Associated Foods

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 Chemical Co-Occurrences in Patents

10.3 Chemical-Disease Co-Occurrences in Patents

10.4 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChEBI Ontology

11.2 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEBI
  2. FooDB
    LICENSE
    FooDB 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 (FooDB) and the original publication.
    https://foodb.ca/about
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB 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/citing
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS