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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:09 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028697

Secondary Accession Numbers

HMDB28697

Metabolite Identification

Common Name

Alanylthreonine

Description

Alanylthreonine, also known as AT or L-ala-L-THR, 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. Alanylthreonine 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 alanylthreonine a potential biomarker for the consumption of these foods. Alanylthreonine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Alanylthreonine.

Structure

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


  Mrv1652304062013202D          

 13 12  0  0  0  0            999 V2000
 2502.2641 2502.8808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.2641 2502.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9873 2501.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7001 2502.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9873 2500.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.2723 2500.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7001 2500.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5492 2503.2924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.8342 2502.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5492 2504.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9791 2503.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6940 2502.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9791 2504.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028697

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
BUQICHWNXBIBOG-LMVFSUKVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.199

> <EXACT_MASS>
190.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.170090548405742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.009956859098604

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.761722453842253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573499457728306

> <JCHEM_PKA_STRONGEST_BASIC>
8.388436826063732

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
43.757200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic 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    4670.8934672.044   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4670.8934670.503   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4672.2434669.757   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4673.5744670.526   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4672.2434668.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.9084667.443   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4673.5744667.443   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4669.5594672.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4668.2244672.044   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4669.5594674.354   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4672.2284672.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4673.5624672.044   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4672.2284674.354   0.000  0.00  0.00           O+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0028697
HETATM    1  C1  UNL     1       3.063   0.018  -1.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.518   0.097   0.012  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.617  -1.135   0.731  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.146   0.642  -0.027  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.989   1.736  -0.651  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.039   0.002   0.589  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.272   0.602   0.503  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.825   0.858   1.844  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.157   0.554   2.849  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.066   1.427   2.006  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.250  -0.277  -0.237  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.827  -0.512  -1.672  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.427  -1.507   0.358  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.291   0.156  -2.170  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.539  -0.975  -1.551  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.850   0.789  -1.583  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.145   0.854   0.558  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.607  -1.291   1.001  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.208  -1.901   0.164  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.162  -0.884   1.095  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.217   1.564  -0.085  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.433   2.102   1.348  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.212   0.299  -0.287  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.257  -1.463  -2.000  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.164   0.337  -2.307  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.719  -0.583  -1.722  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.344  -1.506   1.335  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5    5    6
CONECT    6    7   20
CONECT    7    8   11   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   13   23
CONECT   12   24   25   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alanylthrenone	ChEBI
AT	ChEBI
L-Ala-L-THR	ChEBI
a-T Dipeptide	HMDB
AT dipeptide	HMDB
Ala-THR	HMDB
Alanine threonine dipeptide	HMDB
Alanine-threonine dipeptide	HMDB
Alanyl-threonine	HMDB
L-Alanyl-L-threonine	HMDB
N-Alanylthreonine	HMDB
N-L-Alanyl-L-threonine	HMDB

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.199

Monoisotopic Molecular Weight

190.095356939

IUPAC Name

(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic acid

CAS Registry Number

24032-50-6

SMILES

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

InChI Identifier

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

InChI Key

BUQICHWNXBIBOG-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
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acid
Hydroxy acid
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73762 )

Ontology

Not Available

Feces (PMID: 25037050)

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	72.3 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	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	18.17 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]+	149.721	30932474
DeepCCS	[M-H]-	147.325	30932474
DeepCCS	[M-2H]-	180.568	30932474
DeepCCS	[M+Na]+	155.633	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	137.6	32859911
AllCCS	[M+Na-2H]-	138.9	32859911
AllCCS	[M+HCOO]-	140.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylthreonine	C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O	2810.5	Standard polar	33892256
Alanylthreonine	C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O	1649.7	Standard non polar	33892256
Alanylthreonine	C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O	1783.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylthreonine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C	1693.9	Semi standard non polar	33892256
Alanylthreonine,1TMS,isomer #2	C[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O	1683.6	Semi standard non polar	33892256
Alanylthreonine,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O	1712.0	Semi standard non polar	33892256
Alanylthreonine,1TMS,isomer #4	C[C@H](N)C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C	1651.4	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #1	C[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	1739.3	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C	1778.4	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #3	C[C@H](N)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1731.2	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O	1782.6	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #5	C[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1681.7	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #6	C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C	1885.0	Semi standard non polar	33892256
Alanylthreonine,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C	1739.0	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	1843.0	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	1805.7	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C	2249.4	Standard polar	33892256
Alanylthreonine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1774.0	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1865.7	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2521.5	Standard polar	33892256
Alanylthreonine,3TMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1921.4	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1869.3	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2381.1	Standard polar	33892256
Alanylthreonine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1812.3	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1859.4	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2159.8	Standard polar	33892256
Alanylthreonine,3TMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C	1929.0	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C	1862.2	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C	2390.3	Standard polar	33892256
Alanylthreonine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1782.0	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1845.0	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	2196.5	Standard polar	33892256
Alanylthreonine,3TMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1877.6	Semi standard non polar	33892256
Alanylthreonine,3TMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1904.6	Standard non polar	33892256
Alanylthreonine,3TMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2293.8	Standard polar	33892256
Alanylthreonine,4TMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1954.0	Semi standard non polar	33892256
Alanylthreonine,4TMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1949.9	Standard non polar	33892256
Alanylthreonine,4TMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2149.3	Standard polar	33892256
Alanylthreonine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1855.2	Semi standard non polar	33892256
Alanylthreonine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1904.9	Standard non polar	33892256
Alanylthreonine,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1976.4	Standard polar	33892256
Alanylthreonine,4TMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1959.8	Semi standard non polar	33892256
Alanylthreonine,4TMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1997.6	Standard non polar	33892256
Alanylthreonine,4TMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2068.1	Standard polar	33892256
Alanylthreonine,4TMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1926.4	Semi standard non polar	33892256
Alanylthreonine,4TMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1978.3	Standard non polar	33892256
Alanylthreonine,4TMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2105.6	Standard polar	33892256
Alanylthreonine,5TMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2034.8	Semi standard non polar	33892256
Alanylthreonine,5TMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2047.8	Standard non polar	33892256
Alanylthreonine,5TMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1954.3	Standard polar	33892256
Alanylthreonine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C	1926.6	Semi standard non polar	33892256
Alanylthreonine,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O	1924.4	Semi standard non polar	33892256
Alanylthreonine,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O	1967.6	Semi standard non polar	33892256
Alanylthreonine,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C(C)(C)C	1917.1	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C	2169.5	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C	2229.9	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2185.9	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O	2221.3	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2146.2	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2346.2	Semi standard non polar	33892256
Alanylthreonine,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2220.1	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C	2471.6	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C	2415.2	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C	2543.5	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[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	2408.0	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[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	2451.2	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@H](C(=O)O[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	2703.6	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[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	2625.6	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[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	2455.2	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@H](C(=O)O)[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	2594.2	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2498.0	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2430.2	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2490.3	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2596.2	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2462.6	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2604.6	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2455.0	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2436.3	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2521.4	Standard polar	33892256
Alanylthreonine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[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	2573.6	Semi standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[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	2495.6	Standard non polar	33892256
Alanylthreonine,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@H](C(=O)O)[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	2550.5	Standard polar	33892256
Alanylthreonine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2843.1	Semi standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2677.4	Standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2546.2	Standard polar	33892256
Alanylthreonine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[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	2709.6	Semi standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[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	2648.7	Standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](C(=O)O[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	2491.9	Standard polar	33892256
Alanylthreonine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.0	Semi standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2715.6	Standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2493.4	Standard polar	33892256
Alanylthreonine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2780.6	Semi standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2721.0	Standard non polar	33892256
Alanylthreonine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@H](C(=O)O[Si](C)(C)C(C)(C)C)[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	2525.5	Standard polar	33892256
Alanylthreonine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.9	Semi standard non polar	33892256
Alanylthreonine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.1	Standard non polar	33892256
Alanylthreonine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@H](C(=O)O[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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2527.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylthreonine 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 - Alanylthreonine 10V, Positive-QTOF	splash10-00di-2900000000-b90e923aa63aee6447ef	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 20V, Positive-QTOF	splash10-006x-9500000000-be3013a58d16d59df0f1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 40V, Positive-QTOF	splash10-0udi-9700000000-9498a6d804e184f64596	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 10V, Negative-QTOF	splash10-000j-0900000000-fedaf7e10a17e5712b75	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 20V, Negative-QTOF	splash10-009b-3900000000-0c873973f12c0643d18f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 40V, Negative-QTOF	splash10-00di-9300000000-0d021d18fe56a95a5b68	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 10V, Positive-QTOF	splash10-00dl-3900000000-1684d2c1f17b9dc9d479	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 20V, Positive-QTOF	splash10-006x-9400000000-897bf96694e5541e9f6d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 40V, Positive-QTOF	splash10-0006-9000000000-4b9ff8d495f3fcf93c47	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 10V, Negative-QTOF	splash10-000i-0900000000-8f55af52dd5d9aa969eb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 20V, Negative-QTOF	splash10-0079-9700000000-d1537a43ca5ad6715c17	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylthreonine 40V, Negative-QTOF	splash10-0006-9000000000-106dae8f78f35e13ea37	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111755

KNApSAcK ID

Not Available

Chemspider ID

4932422

KEGG Compound ID

Not Available

BioCyc ID

CPD-13397

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427004

PDB ID

Not Available

ChEBI ID

73762

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

Not Available

Showing metabocard for Alanylthreonine (HMDB0028697)

MOL for HMDB0028697 (Alanylthreonine)

3D MOL for HMDB0028697 (Alanylthreonine)

3D SDF for HMDB0028697 (Alanylthreonine)

3D-SDF for HMDB0028697 (Alanylthreonine)

PDB for HMDB0028697 (Alanylthreonine)

3D PDB for HMDB0028697 (Alanylthreonine)

SMILES for HMDB0028697 (Alanylthreonine)

INCHI for HMDB0028697 (Alanylthreonine)

Structure for HMDB0028697 (Alanylthreonine)

3D Structure for HMDB0028697 (Alanylthreonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra