Showing Compound Cysteinyl-Tyrosine (FDB111836)

Record Information

Version

1.0

Creation date

2020-04-06 11:34:41 UTC

Update date

2020-04-06 23:43:21 UTC

Primary ID

FDB111836

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cysteinyl-Tyrosine

Description

Cysteinyl-Tyrosine, also known as C-y dipeptide or cys-tyr, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Cysteinyl-Tyrosine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make cysteinyl-tyrosine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cysteinyl-Tyrosine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid	HMDB
C-Y dipeptide	HMDB
CY dipeptide	HMDB
Cys-tyr	HMDB
Cysteine tyrosine dipeptide	HMDB
Cysteine-tyrosine dipeptide	HMDB
Cysteinyltyrosine	HMDB
L-Cysteinyl-L-tyrosine	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.12 m³·mol⁻¹	ChemAxon
Polarizability	28.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16N2O4S

IUPAC name

2-(2-amino-3-sulfanylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

InChI Identifier

InChI=1S/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)

InChI Key

DSTWKJOBKSMVCV-UHFFFAOYSA-N

Isomeric SMILES

NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

Average Molecular Weight

284.331

Monoisotopic Molecular Weight

284.0830777

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cysteinyl-Tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kdl-9720000000-bf3a83b6827787116dbc	Spectrum
Predicted GC-MS	Cysteinyl-Tyrosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-4963000000-4c6f4c6cc69ec38180fb	Spectrum
Predicted GC-MS	Cysteinyl-Tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Cysteinyl-Tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002r-3490000000-354f9bdb25625616ad61	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9510000000-665db4eb9d84097b2ccc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9400000000-0299d98a1da84c8fd792	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1190000000-60be04572d0e5fcbc100	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3980000000-976af1bd5ce432635abb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9800000000-845d085a6f5868523ac7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-d127c6d991d1974de4b7	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-9510000000-cf85ee4eb93e5f78a3a2	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-2f461b997cf62ee19c1c	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0980000000-548d8191c2df9ffddac3	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-4900000000-945a2c27b803dc89c630	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9500000000-c76e9811e8567ba4d83e	2021-10-11	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cysteinyl-Tyrosine (FDB111836)

Structure for FDB111836 (Cysteinyl-Tyrosine)