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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:31 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029054

Secondary Accession Numbers

HMDB29054

Metabolite Identification

Common Name

Threonylalanine

Description

Threonylalanine is a dipeptide composed of threonine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304062014132D          

 13 12  0  0  0  0            999 V2000
10053.746310053.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10054.463610054.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10055.178310053.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10055.893110054.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10056.607810053.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10055.893110055.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10055.178310053.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.032610054.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10052.316810053.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10051.603110054.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.316810053.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10053.032610055.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10053.746310053.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029054

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
VPZKQTYZIVOJDV-LMVFSUKVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.199

> <EXACT_MASS>
190.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.480725943339156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-4.010614818992914

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.576287931778136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6144529780733086

> <JCHEM_PKA_STRONGEST_BASIC>
7.9221706975336526

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
43.757200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]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    8766.9938767.317   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8768.3328768.086   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8769.6668767.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8771.0008768.086   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8772.3358767.317   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8771.0008769.626   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8769.6668765.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8765.6618768.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8764.3258767.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8762.9928768.086   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8764.3258765.776   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8765.6618769.626   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8766.9938765.776   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0029054
HETATM    1  C1  UNL     1       2.633   1.030  -1.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.228  -0.361  -0.777  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.046  -0.187   0.015  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.188  -0.786  -0.343  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.233  -1.485  -1.386  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.411  -0.604   0.479  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.099   0.225   1.599  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.500  -0.048  -0.401  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.803   0.120   0.318  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.088   1.190  -0.888  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.363  -0.897  -0.010  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.214  -1.148   1.211  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.593  -1.138  -0.587  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.742   1.518  -1.734  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.932   1.606  -0.389  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.457   0.897  -2.002  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.007  -1.003  -1.654  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.121   0.407   0.885  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.722  -1.603   0.829  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.978   1.221   1.347  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.711   0.075   2.424  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.649  -0.739  -1.248  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.375  -0.846   0.383  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.443   0.886  -0.163  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.639   0.441   1.372  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.823   1.664  -1.361  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.327  -0.435  -0.682  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7    8   19
CONECT    7   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-Ala	ChEBI
TA	ChEBI
Threoninyl-alanine	ChEBI
L-Threoninyl-L-alanine	HMDB
L-Threonyl-L-alanine	HMDB
N-L-Threoninyl-L-alanine	HMDB
N-L-Threonyl-L-alanine	HMDB
N-Threoninylalanine	HMDB
N-Threonylalanine	HMDB
T-a Dipeptide	HMDB
TA dipeptide	HMDB
THR-Ala	HMDB
Threonine alanine dipeptide	HMDB
Threonine-alanine dipeptide	HMDB
Threoninylalanine	HMDB
Threonyl-alanine	HMDB
Threonylalanine	ChEBI

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.199

Monoisotopic Molecular Weight

190.095356939

IUPAC Name

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

Traditional Name

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

CAS Registry Number

56217-50-6

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

InChI Key

VPZKQTYZIVOJDV-LMVFSUKVSA-N

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Alcohol
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74824 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.01	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	76.2 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.76 m³·mol⁻¹	ChemAxon
Polarizability	18.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.545	30932474
DeepCCS	[M-H]-	148.149	30932474
DeepCCS	[M-2H]-	181.414	30932474
DeepCCS	[M+Na]+	156.457	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylalanine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O	2843.2	Standard polar	33892256
Threonylalanine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O	1602.4	Standard non polar	33892256
Threonylalanine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O	1811.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylalanine,1TMS,isomer #1	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O	1698.7	Semi standard non polar	33892256
Threonylalanine,1TMS,isomer #2	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C	1685.9	Semi standard non polar	33892256
Threonylalanine,1TMS,isomer #3	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O	1683.0	Semi standard non polar	33892256
Threonylalanine,1TMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1722.2	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #1	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1751.2	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #2	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O	1770.7	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1752.9	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C	1771.9	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1702.5	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1781.7	Semi standard non polar	33892256
Threonylalanine,2TMS,isomer #7	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1848.3	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1840.7	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1810.3	Standard non polar	33892256
Threonylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1793.8	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1888.1	Standard non polar	33892256
Threonylalanine,3TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1829.9	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1858.3	Standard non polar	33892256
Threonylalanine,3TMS,isomer #4	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1915.6	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #4	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1866.3	Standard non polar	33892256
Threonylalanine,3TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1798.0	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1826.0	Standard non polar	33892256
Threonylalanine,3TMS,isomer #6	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1892.2	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #6	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1867.0	Standard non polar	33892256
Threonylalanine,3TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1905.5	Semi standard non polar	33892256
Threonylalanine,3TMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1910.9	Standard non polar	33892256
Threonylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1881.6	Semi standard non polar	33892256
Threonylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1905.5	Standard non polar	33892256
Threonylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1949.2	Semi standard non polar	33892256
Threonylalanine,4TMS,isomer #2	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1938.3	Standard non polar	33892256
Threonylalanine,4TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1976.7	Semi standard non polar	33892256
Threonylalanine,4TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1995.8	Standard non polar	33892256
Threonylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1952.9	Semi standard non polar	33892256
Threonylalanine,4TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1977.4	Standard non polar	33892256
Threonylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2066.1	Semi standard non polar	33892256
Threonylalanine,5TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2048.4	Standard non polar	33892256
Threonylalanine,1TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	1948.1	Semi standard non polar	33892256
Threonylalanine,1TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	1939.4	Semi standard non polar	33892256
Threonylalanine,1TBDMS,isomer #3	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O	1938.2	Semi standard non polar	33892256
Threonylalanine,1TBDMS,isomer #4	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	1938.4	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2206.2	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #2	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2224.0	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2211.2	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2206.2	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2166.4	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #6	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2232.4	Semi standard non polar	33892256
Threonylalanine,2TBDMS,isomer #7	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2307.0	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2471.5	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2411.1	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2442.3	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #2	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2492.1	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2499.8	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2434.5	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #4	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2588.8	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #4	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2445.4	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2462.2	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2442.0	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #6	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2570.3	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #6	C[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2459.0	Standard non polar	33892256
Threonylalanine,3TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2568.0	Semi standard non polar	33892256
Threonylalanine,3TBDMS,isomer #7	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2496.6	Standard non polar	33892256
Threonylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2711.6	Semi standard non polar	33892256
Threonylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.9	Standard non polar	33892256
Threonylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2828.3	Semi standard non polar	33892256
Threonylalanine,4TBDMS,isomer #2	C[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2665.5	Standard non polar	33892256
Threonylalanine,4TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.3	Semi standard non polar	33892256
Threonylalanine,4TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2708.1	Standard non polar	33892256
Threonylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2789.0	Semi standard non polar	33892256
Threonylalanine,4TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.8	Standard non polar	33892256
Threonylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.8	Semi standard non polar	33892256
Threonylalanine,5TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 10V, Positive-QTOF	splash10-00dl-9100000000-d8c560abed805f8d655c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 20V, Positive-QTOF	splash10-006x-9000000000-38db25693957f955f4c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 40V, Positive-QTOF	splash10-0596-9000000000-d479c883f0e8be0e0ae8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 10V, Negative-QTOF	splash10-000i-9400000000-73769b8a957c1eccc331	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 20V, Negative-QTOF	splash10-000i-9000000000-2b8cae1d996f15305cf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylalanine 40V, Negative-QTOF	splash10-000f-9000000000-66538ee4288fedb8944e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112060

KNApSAcK ID

Not Available

Chemspider ID

5374144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010577

PDB ID

Not Available

ChEBI ID

74824

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hong C, Decaro N, Desario C, Tanner P, Pardo MC, Sanchez S, Buonavoglia C, Saliki JT: Occurrence of canine parvovirus type 2c in the United States. J Vet Diagn Invest. 2007 Sep;19(5):535-9. [PubMed:17823398 ]

Showing metabocard for Threonylalanine (HMDB0029054)

MOL for HMDB0029054 (Threonylalanine)

3D MOL for HMDB0029054 (Threonylalanine)

3D SDF for HMDB0029054 (Threonylalanine)

3D-SDF for HMDB0029054 (Threonylalanine)

PDB for HMDB0029054 (Threonylalanine)

3D PDB for HMDB0029054 (Threonylalanine)

SMILES for HMDB0029054 (Threonylalanine)

INCHI for HMDB0029054 (Threonylalanine)

Structure for HMDB0029054 (Threonylalanine)

3D Structure for HMDB0029054 (Threonylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra