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Showing metabocard for L-beta-aspartyl-L-glycine (HMDB0011165)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-29 15:11:27 UTC
Update Date2023-02-21 17:17:27 UTC
HMDB IDHMDB0011165
Secondary Accession Numbers
  • HMDB11165
Metabolite Identification
Common NameL-beta-aspartyl-L-glycine
DescriptionL-beta-Aspartyl-L-glycine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-Aspartyl-L-glycine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make L-beta-aspartyl-L-glycine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-Aspartyl-L-glycine.
Structure
Data?1676999847
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011165 (L-beta-aspartyl-L-glycine)


  Mrv0541 02241201212D          

 13 12  0  0  0  0            999 V2000
   13.8660   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -6.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -5.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -5.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0094   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5818   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1528   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011165 (L-beta-aspartyl-L-glycine)

HMDB0011165
     RDKit          3D
L-beta-aspartyl-L-glycine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8196   -1.8198   -1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0756   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.6280   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.0618   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    0.0314    0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    0.7777   -0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.4217    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.3989    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.7996    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.8503    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.0694    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.2304    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.9887    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.6394   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.1539   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.7468    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.5816   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.0425   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.8331   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    2.1815    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.0296   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.2385    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.3743    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0011165 (L-beta-aspartyl-L-glycine)


  Mrv0541 02241201212D          

 13 12  0  0  0  0            999 V2000
   13.8660   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -6.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -5.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -5.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0094   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5818   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1528   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011165

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
ZTEDWFWBGPKUOD-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.673781474504583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.51

> <JCHEM_LOGP>
-4.68529273279168

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.669342476912815

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7049614808565918

> <JCHEM_PKA_STRONGEST_BASIC>
8.4332435688762

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
39.3362

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(carboxymethylcarbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011165 (L-beta-aspartyl-L-glycine)

HMDB0011165
     RDKit          3D
L-beta-aspartyl-L-glycine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8196   -1.8198   -1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.0756   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.6280   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.0618   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    0.0314    0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    0.7777   -0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    1.4217    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.3989    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.7996    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.8503    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.0694    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.2304    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.9887    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.6394   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.1539   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.7468    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.5816   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.0425   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.8331   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    2.1815    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.0296   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.2385    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.3743    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0011165 (L-beta-aspartyl-L-glycine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      25.883 -11.226   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      32.552 -11.996   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      28.551  -9.686   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      31.218  -9.686   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.217 -13.536   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.551 -11.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.218 -11.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.217 -11.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.884 -11.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.219 -11.996   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.553 -11.226   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.885 -11.226   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.219 -13.536   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   12                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   11   12   13                                                  
CONECT   11   10                                                            
CONECT   12   10    2                                                       
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0011165 (L-beta-aspartyl-L-glycine)

COMPND    HMDB0011165
HETATM    1  N1  UNL     1      -2.820  -1.820  -1.006  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.835  -1.076  -0.194  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.694  -0.628  -1.061  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.318   0.062  -0.263  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.238   0.031   0.992  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.406   0.778  -0.829  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.353   1.422   0.032  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.003   0.399   0.883  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.700  -0.800   0.762  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.953   0.850   1.808  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.563   0.069   0.444  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.804   0.230   0.180  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.028   0.989   1.305  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.349  -2.639  -1.444  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.210  -1.154  -1.688  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.464  -1.747   0.579  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.252  -1.582  -1.479  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.038  -0.042  -1.940  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.513   0.833  -1.856  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.829   2.181   0.686  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.099   2.030  -0.524  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.198   0.239   2.595  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.552   1.374   2.064  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0011165 (L-beta-aspartyl-L-glycine)

NC(CC(=O)NCC(O)=O)C(O)=O
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INCHI for HMDB0011165 (L-beta-aspartyl-L-glycine)

InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-b-Aspartyl-L-glycineGenerator
L-Β-aspartyl-L-glycineGenerator
beta-Aspartylglycine, (D-beta)-isomerMeSH, HMDB
beta-AspartylglycineMeSH, HMDB
2-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoateGenerator, HMDB
beta-Asp-glyMeSH, HMDB
Chemical FormulaC6H10N2O5
Average Molecular Weight190.154
Monoisotopic Molecular Weight190.05897144
IUPAC Name2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid
Traditional Name2-amino-3-(carboxymethylcarbamoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(=O)NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
InChI KeyZTEDWFWBGPKUOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility26.9 g/LALOGPS
logP-3.5ALOGPS
logP-4.7ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability16.67 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]+143.98531661259
DarkChem[M-H]-137.21631661259
DeepCCS[M+H]+134.60930932474
DeepCCS[M-H]-130.78130932474
DeepCCS[M-2H]-168.32130932474
DeepCCS[M+Na]+143.8630932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+137.032859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-beta-aspartyl-L-glycineNC(CC(=O)NCC(O)=O)C(O)=O2722.3Standard polar33892256
L-beta-aspartyl-L-glycineNC(CC(=O)NCC(O)=O)C(O)=O1513.6Standard non polar33892256
L-beta-aspartyl-L-glycineNC(CC(=O)NCC(O)=O)C(O)=O2288.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-beta-aspartyl-L-glycine,1TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O1885.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)NCC(=O)O1892.3Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #3C[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O1938.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #4C[Si](C)(C)N(CC(=O)O)C(=O)CC(N)C(=O)O1918.5Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O[Si](C)(C)C1934.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O2014.3Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O)[Si](C)(C)C1954.5Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #4C[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O[Si](C)(C)C1980.8Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CC(=O)N(CC(=O)O)[Si](C)(C)C1950.7Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #6C[Si](C)(C)N(C(CC(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C2122.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #7C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O2021.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2021.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1999.2Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2430.8Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C1955.9Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2002.5Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2760.4Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2174.2Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2084.5Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2612.0Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2026.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2037.6Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O2579.8Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2149.7Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2004.1Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2612.6Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2023.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2047.1Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2474.2Standard polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2149.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2132.2Standard non polar33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2651.1Standard polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2158.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2095.2Standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2308.9Standard polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2024.3Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2070.8Standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2221.3Standard polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2158.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2161.2Standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2411.5Standard polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2163.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2140.1Standard non polar33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2373.7Standard polar33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2198.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2175.6Standard non polar33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2169.5Standard polar33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O2151.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NCC(=O)O2165.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O2190.3Semi standard non polar33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(N)C(=O)O2189.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2416.7Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2500.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2441.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2475.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2439.4Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CC(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2546.8Semi standard non polar33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O2485.3Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2669.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2583.2Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2693.5Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2596.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2611.8Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.8Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2811.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2629.1Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2777.7Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2710.9Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2609.0Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2790.5Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2808.9Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2601.8Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.1Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2687.1Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2593.5Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2733.5Standard polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2796.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2655.7Standard non polar33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2820.1Standard polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3016.7Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2832.9Standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2687.4Standard polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2868.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2799.1Standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2684.7Standard polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3014.6Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2857.1Standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2745.0Standard polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3030.0Semi standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.6Standard non polar33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.5Standard polar33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)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)C3216.8Semi standard non polar33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)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)C3046.1Standard non polar33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)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)C2702.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9400000000-bd459f48447fa37701b22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (2 TMS) - 70eV, Positivesplash10-00dl-9330000000-d0b46443462e3e337d062017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Positive-QTOFsplash10-006w-1900000000-efe434c5964798fc42692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Positive-QTOFsplash10-00ba-9600000000-58c7762c91e1c3d053182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Positive-QTOFsplash10-006x-9000000000-30788adcaee05f33a1152017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Negative-QTOFsplash10-0079-1900000000-4152ab44acb1c204258a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Negative-QTOFsplash10-00di-4900000000-0740b90463348cf26b9e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Negative-QTOFsplash10-00di-9100000000-4a8d8c267bbfffcd5d972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Positive-QTOFsplash10-0092-5900000000-90661be190037912330d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Positive-QTOFsplash10-00di-9500000000-ab0998df3fa28ad592e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Positive-QTOFsplash10-00di-9000000000-68926b98206a8dad36632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Negative-QTOFsplash10-000j-0900000000-da4c7887ad6cd7515e4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Negative-QTOFsplash10-00b9-5900000000-eb279014c70ff0f6303e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Negative-QTOFsplash10-00di-9000000000-6a70ebfca917b34ce6242021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027939
KNApSAcK IDNot Available
Chemspider ID267284
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound302430
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 References
  1. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]