NP-MRD: Showing NP-Card for Threonyltyrosine (NP0136658)

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Record Information

Version

2.0

Created at

2022-05-12 15:20:12 UTC

Updated at

2022-05-12 15:20:12 UTC

NP-MRD ID

NP0136658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Threonyltyrosine

Description

Thr-Tyr, also known as L-THR-L-tyr or T-Y, 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. Thr-Tyr is possibly neutral. Threonyltyrosine is found in Trypanosoma brucei. A dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.1583    0.6898    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.1152    0.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4979   -0.3166    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    0.5713   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5698   -0.3049   -1.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    0.8616    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.6060    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.2817   -0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.5360   -0.5069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -0.7876   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -0.7992   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -0.6501    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.6534    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -0.8074    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.8075    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -0.9579   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.9487   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.1497   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.3695   -2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.5115   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.4833    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    1.7902    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    0.4979    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -1.1165    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    0.4966    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    1.5241   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.1652   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5967   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.3526   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2110    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -1.2552    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.4676   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.5260    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5380    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -0.9213    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.0802   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.0701   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    1.3271   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 20  1  0
 18 19  2  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  1
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END


  Mrv1652304062014162D          

 20 20  0  0  0  0            999 V2000
10009.133410009.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.848810009.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510009.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.274310009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.987010009.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.274310010.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610009.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.707910009.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.996210009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.707910008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610010.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.133410008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110007.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610006.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110007.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.419610006.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
  8 10  1  6  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

> <INCHI_KEY>
WCRFXRIWBFRZBR-GGVZMXCHSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.296

> <EXACT_MASS>
282.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.413794299912816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-2.6588150332794624

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51578556193501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4300474377247188

> <JCHEM_PKA_STRONGEST_BASIC>
7.910931948590139

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
70.35710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8683.7168684.036   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8685.0518684.803   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8686.3818684.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8687.7128684.803   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8689.0428684.036   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8687.7128686.339   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8682.3878684.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8681.0558684.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8679.7268684.803   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8681.0558682.500   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8682.3878686.339   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8683.7168682.500   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8686.3818682.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8687.7158681.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8687.7158680.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8689.0498679.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8690.3838680.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8690.3838681.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8689.0498682.500   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8691.7178679.420   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
L-THR-L-Tyr	ChEBI
T-Y	ChEBI
TY	ChEBI
L-Threoninyl-L-tyrosine	HMDB
L-Threonyl-L-tyrosine	HMDB
N-L-Threoninyl-L-tyrosine	HMDB
N-L-Threonyl-L-tyrosine	HMDB
N-Threoninyltyrosine	HMDB
N-Threonyltyrosine	HMDB
T-Y dipeptide	HMDB
TY dipeptide	HMDB
Thr-Tyr	HMDB
Threonine tyrosine dipeptide	HMDB
Threonine-tyrosine dipeptide	HMDB
Threoninyl-tyrosine	HMDB
Threoninyltyrosine	HMDB
Threonyl-tyrosine	HMDB
Threonyltyrosine	HMDB

Chemical Formula

C₁₃H₁₈N₂O₅

Average Mass

282.2960 Da

Monoisotopic Mass

282.12157 Da

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

InChI Key

WCRFXRIWBFRZBR-GGVZMXCHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73667 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.36 m³·mol⁻¹	ChemAxon
Polarizability	27.41 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

External Links

HMDB ID

HMDB0029073

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9953200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11778518

PDB ID

Not Available

ChEBI ID

73667

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Threonyltyrosine (NP0136658)

MOL for NP0136658 (Threonyltyrosine)

3D MOL for NP0136658 (Threonyltyrosine)

3D SDF for NP0136658 (Threonyltyrosine)

3D-SDF for NP0136658 (Threonyltyrosine)

PDB for NP0136658 (Threonyltyrosine)

3D PDB for NP0136658 (Threonyltyrosine)

SMILES for NP0136658 (Threonyltyrosine)

INCHI for NP0136658 (Threonyltyrosine)

Structure for NP0136658 (Threonyltyrosine)

3D Structure for NP0136658 (Threonyltyrosine)