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Showing metabocard for Glycyl-Threonine (HMDB0028851)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:44 UTC
Update Date2021-09-14 15:17:56 UTC
HMDB IDHMDB0028851
Secondary Accession Numbers
  • HMDB28851
Metabolite Identification
Common NameGlycyl-Threonine
DescriptionGlycyl-Threonine is a dipeptide composed of glycine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753347
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028851 (Glycyl-Threonine)


  Mrv1652304062013422D          

 12 11  0  0  0  0            999 V2000
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0028851 (Glycyl-Threonine)

HMDB0028851
     RDKit          3D
Glycyl-Threonine
 24 23  0  0  0  0  0  0  0  0999 V2000
    1.7487   -1.2162    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    0.2618    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    0.8773    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.9061   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    0.3845    0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.7775   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.4608   -1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.2455   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.3730    0.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.9937   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.7135   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    1.4079   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.7625    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.6301   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.4996    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.5241    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.8468    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.9812    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.9219    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.2414    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.3103   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.2461    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.5354    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.4092   -1.9429 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0028851 (Glycyl-Threonine)


  Mrv1652304062013422D          

 12 11  0  0  0  0            999 V2000
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)

> <INCHI_KEY>
OLIFSFOFKGKIRH-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.1705

> <EXACT_MASS>
176.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.52824533308759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.579241491281487

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.714075149572814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.472428149321044

> <JCHEM_PKA_STRONGEST_BASIC>
8.139412006214997

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
39.2633

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0028851 (Glycyl-Threonine)

HMDB0028851
     RDKit          3D
Glycyl-Threonine
 24 23  0  0  0  0  0  0  0  0999 V2000
    1.7487   -1.2162    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    0.2618    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    0.8773    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.9061   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    0.3845    0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.7775   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.4608   -1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.2455   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.3730    0.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.9937   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.7135   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    1.4079   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.7625    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.6301   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.4996    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.5241    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.8468    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.9812    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.9219    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.2414    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.3103   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.2461    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.5354    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.4092   -1.9429 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0028851 (Glycyl-Threonine)

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       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   8.002   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.620   5.335   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0028851 (Glycyl-Threonine)

COMPND    HMDB0028851
HETATM    1  C1  UNL     1       1.749  -1.216   0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.630   0.262   0.784  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.866   0.877   0.494  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.569   0.906  -0.043  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.758   0.384   0.148  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.266  -0.777  -0.445  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.550  -1.461  -1.205  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.675  -1.246  -0.194  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.387  -0.373   0.696  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.857   0.994  -1.478  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.033   0.713  -2.353  1.00  0.00           O  
HETATM   12  O4  UNL     1       2.107   1.408  -1.891  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.880  -1.763   1.114  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.009  -1.630  -0.267  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.601  -1.500   1.390  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.422   0.524   1.851  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.799   1.847   0.494  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.518   1.981   0.382  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.400   0.922   0.789  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.616  -2.241   0.295  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.162  -1.310  -1.172  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.869  -0.246   1.591  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.626   0.535   0.264  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.268   2.409  -1.943  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17
CONECT    4    5   10   18
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    8    9   20   21
CONECT    9   22   23
CONECT   10   11   11   12
CONECT   12   24
END
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SMILES for HMDB0028851 (Glycyl-Threonine)

CC(O)C(NC(=O)CN)C(O)=O
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INCHI for HMDB0028851 (Glycyl-Threonine)

InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
g-T DipeptideHMDB
Gly-THRHMDB
Glycine threonine dipeptideHMDB
Glycine-threonine dipeptideHMDB
GlycylthreonineHMDB
GT DipeptideHMDB
L-Glycyl-L-threonineHMDB
2-[(2-Amino-1-hydroxyethylidene)amino]-3-hydroxybutanoateHMDB
Glycyl-threonineMeSH
Chemical FormulaC6H12N2O4
Average Molecular Weight176.1705
Monoisotopic Molecular Weight176.079706882
IUPAC Name2-(2-aminoacetamido)-3-hydroxybutanoic acid
Traditional Name2-(2-aminoacetamido)-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(NC(=O)CN)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)
InChI KeyOLIFSFOFKGKIRH-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Hydroxy acid
  • Fatty acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Primary aliphatic amine
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.58Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.9 g/LALOGPS
logP-3ALOGPS
logP-4.6ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.19831661259
DarkChem[M-H]-135.87731661259
DeepCCS[M+H]+132.80330932474
DeepCCS[M-H]-128.97530932474
DeepCCS[M-2H]-166.32630932474
DeepCCS[M+Na]+141.86530932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-135.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.19 minutes32390414
Predicted by Siyang on May 30, 20229.4756 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid379.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid478.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid41.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid171.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid225.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)792.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid579.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid689.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate623.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA515.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water355.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycyl-ThreonineCC(O)C(NC(=O)CN)C(O)=O2629.2Standard polar33892256
Glycyl-ThreonineCC(O)C(NC(=O)CN)C(O)=O1633.1Standard non polar33892256
Glycyl-ThreonineCC(O)C(NC(=O)CN)C(O)=O1873.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycyl-Threonine,1TMS,isomer #1CC(O[Si](C)(C)C)C(NC(=O)CN)C(=O)O1679.1Semi standard non polar33892256
Glycyl-Threonine,1TMS,isomer #2CC(O)C(NC(=O)CN)C(=O)O[Si](C)(C)C1691.9Semi standard non polar33892256
Glycyl-Threonine,1TMS,isomer #3CC(O)C(NC(=O)CN[Si](C)(C)C)C(=O)O1749.5Semi standard non polar33892256
Glycyl-Threonine,1TMS,isomer #4CC(O)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C1691.8Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #1CC(O[Si](C)(C)C)C(NC(=O)CN)C(=O)O[Si](C)(C)C1726.6Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #2CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O1780.2Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #3CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C1751.8Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #4CC(O)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1811.5Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C1694.3Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #6CC(O)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1799.6Semi standard non polar33892256
Glycyl-Threonine,2TMS,isomer #7CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1953.8Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #1CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1833.4Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #1CC(O[Si](C)(C)C)C(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1774.2Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #2CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C1771.4Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #2CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C1792.2Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #3CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1856.3Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #3CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1829.0Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #4CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1976.8Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #4CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1887.8Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1819.4Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1817.3Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #6CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1987.3Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #6CC(O)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1864.3Standard non polar33892256
Glycyl-Threonine,3TMS,isomer #7CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1941.9Semi standard non polar33892256
Glycyl-Threonine,3TMS,isomer #7CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1912.7Standard non polar33892256
Glycyl-Threonine,4TMS,isomer #1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1865.4Semi standard non polar33892256
Glycyl-Threonine,4TMS,isomer #1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1879.5Standard non polar33892256
Glycyl-Threonine,4TMS,isomer #2CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1985.6Semi standard non polar33892256
Glycyl-Threonine,4TMS,isomer #2CC(O[Si](C)(C)C)C(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1929.8Standard non polar33892256
Glycyl-Threonine,4TMS,isomer #3CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2010.0Semi standard non polar33892256
Glycyl-Threonine,4TMS,isomer #3CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1972.6Standard non polar33892256
Glycyl-Threonine,4TMS,isomer #4CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1957.2Semi standard non polar33892256
Glycyl-Threonine,4TMS,isomer #4CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1962.0Standard non polar33892256
Glycyl-Threonine,5TMS,isomer #1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2038.7Semi standard non polar33892256
Glycyl-Threonine,5TMS,isomer #1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2014.8Standard non polar33892256
Glycyl-Threonine,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN)C(=O)O1948.9Semi standard non polar33892256
Glycyl-Threonine,1TBDMS,isomer #2CC(O)C(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C1946.8Semi standard non polar33892256
Glycyl-Threonine,1TBDMS,isomer #3CC(O)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O2006.4Semi standard non polar33892256
Glycyl-Threonine,1TBDMS,isomer #4CC(O)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C1937.3Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C2191.7Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O2235.5Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C2215.9Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #4CC(O)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2247.9Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C2156.4Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #6CC(O)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2263.8Semi standard non polar33892256
Glycyl-Threonine,2TBDMS,isomer #7CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2370.9Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2447.9Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2367.1Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C2414.6Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C2362.9Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2506.9Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2403.3Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2639.9Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2445.4Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2478.9Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #5CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2402.8Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #6CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2626.0Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #6CC(O)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2423.7Standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #7CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2589.1Semi standard non polar33892256
Glycyl-Threonine,3TBDMS,isomer #7CC(O)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2457.9Standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2709.5Semi standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.8Standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2842.1Semi standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2650.9Standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2860.0Semi standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2683.5Standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #4CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2814.8Semi standard non polar33892256
Glycyl-Threonine,4TBDMS,isomer #4CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2686.1Standard non polar33892256
Glycyl-Threonine,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3081.2Semi standard non polar33892256
Glycyl-Threonine,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2894.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-Threonine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053u-9100000000-d03bb55481a9d151e2782017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-Threonine GC-MS (2 TMS) - 70eV, Positivesplash10-053r-9230000000-319d07e4e12252f23faf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-Threonine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Positive-QTOFsplash10-0a4i-2900000000-eefab93fc3e5c240f5bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Positive-QTOFsplash10-053r-9700000000-778940981783d1ba39f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Positive-QTOFsplash10-0kai-9500000000-42758426c4ecee112d222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Negative-QTOFsplash10-0059-0900000000-b849219baa600de5d0fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Negative-QTOFsplash10-01z9-3900000000-1e63df417a83bb2d246f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Negative-QTOFsplash10-00dl-9200000000-1b83b77640fee8e30daf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Negative-QTOFsplash10-0uxr-2900000000-65ab57ea4fcc7e1a9ad02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Negative-QTOFsplash10-0fk9-9700000000-35c81e3eb79fd21fb7492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Negative-QTOFsplash10-0006-9000000000-6f191c084bb72b6dd7052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 10V, Positive-QTOFsplash10-0a4i-0900000000-64763a612067878745f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 20V, Positive-QTOFsplash10-00di-9400000000-07b19b541dc3217454fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-Threonine 40V, Positive-QTOFsplash10-0a4i-9000000000-a1a2565d384b60a6007b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111883
KNApSAcK IDNot Available
Chemspider ID312529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound351980
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available