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Showing metabocard for Glycyl-D-Alanine (HMDB0252875)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:59:37 UTC
Update Date2021-09-26 23:05:45 UTC
HMDB IDHMDB0252875
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycyl-D-Alanine
Description2-[(2-amino-1-hydroxyethylidene)amino]propanoic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxyethylidene)amino]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glycyl-d-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glycyl-D-Alanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252875 (Glycyl-D-Alanine)


  Mrv1533004251510132D          

 10  9  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0252875 (Glycyl-D-Alanine)

HMDB0252878
     RDKit          3D
Glycyl-L-alanine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5594    0.8507   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.0380   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.0037   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.1811   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.2931   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -1.1725   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.1577    0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    0.3625    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.6864    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.3826    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.2362   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    1.6853   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.3287   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -1.1077   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.9397    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.5570   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -1.8131    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    0.7703   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.5550    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.2038    0.8269 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0252875 (Glycyl-D-Alanine)


  Mrv1533004251510132D          

 10  9  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252875

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
VPZXBVLAVMBEQI-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.819860137926762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)propanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.9486607480793365

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.824615344425784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.613651587334023

> <JCHEM_PKA_STRONGEST_BASIC>
8.139552943800409

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
33.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252875 (Glycyl-D-Alanine)

HMDB0252878
     RDKit          3D
Glycyl-L-alanine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5594    0.8507   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.0380   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.0037   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.1811   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.2931   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -1.1725   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.1577    0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    0.3625    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.6864    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.3826    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.2362   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    1.6853   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.3287   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -1.1077   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.9397    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.5570   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -1.8131    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    0.7703   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.5550    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.2038    0.8269 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0252875 (Glycyl-D-Alanine)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0252875 (Glycyl-D-Alanine)

COMPND    HMDB0252875
HETATM    1  C1  UNL     1      -1.578   1.494  -0.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.458  -0.027  -0.396  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.145  -0.465  -0.030  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.038   0.237  -0.232  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.096   1.360  -0.671  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.350  -0.422   0.107  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.488   0.398  -0.094  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.537  -0.714   0.376  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.174  -0.079   1.249  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.881  -2.063   0.129  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.692   1.819  -0.092  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.129   2.028  -1.008  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.157   1.806   0.779  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.679  -0.156  -1.519  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.026  -1.397   0.480  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.342  -1.014   1.016  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.463  -1.239  -0.767  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.505   1.326   0.310  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.396  -0.127   0.013  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.222  -2.767   0.477  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    8   14
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0252875 (Glycyl-D-Alanine)

CC(NC(=O)CN)C(O)=O
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INCHI for HMDB0252875 (Glycyl-D-Alanine)

InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(2-Amino-1-hydroxyethylidene)amino]propanoateGenerator
Gly-DL-alaChEMBL
2-[(Ammonioacetyl)amino]propanoateChEMBL
2-(2-aminoacetamido)PropanoateGenerator
2-[(Ammonioacetyl)amino]propanoic acidGenerator
N-Glycylalanine, (L-ala)-isomerMeSH
Gly-alaMeSH
N-Glycylalanine, (D-ala)-isomerMeSH
N-GlycylalanineMeSH
Glycyl alanineMeSH
Chemical FormulaC5H10N2O3
Average Molecular Weight146.146
Monoisotopic Molecular Weight146.06914219
IUPAC Name2-(2-aminoacetamido)propanoic acid
Traditional Name2-(2-aminoacetamido)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(=O)CN)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)
InChI KeyVPZXBVLAVMBEQI-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
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-2.9ALOGPS
logP-3.9ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.3 m³·mol⁻¹ChemAxon
Polarizability13.82 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
DeepCCS[M+H]+126.17430932474
DeepCCS[M-H]-122.90630932474
DeepCCS[M-2H]-159.83430932474
DeepCCS[M+Na]+134.83830932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycyl-D-Alanine,1TMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C1494.9Semi standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C1398.3Standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C3010.5Standard polar33892256
Glycyl-D-Alanine,1TMS,isomer #2CC(NC(=O)CN[Si](C)(C)C)C(=O)O1543.4Semi standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #2CC(NC(=O)CN[Si](C)(C)C)C(=O)O1470.4Standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #2CC(NC(=O)CN[Si](C)(C)C)C(=O)O2639.8Standard polar33892256
Glycyl-D-Alanine,1TMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C1515.5Semi standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C1507.1Standard non polar33892256
Glycyl-D-Alanine,1TMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C2620.9Standard polar33892256
Glycyl-D-Alanine,2TMS,isomer #1CC(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1625.4Semi standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #1CC(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C1552.6Standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #1CC(NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C2081.2Standard polar33892256
Glycyl-D-Alanine,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C1512.9Semi standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C1599.2Standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C2203.6Standard polar33892256
Glycyl-D-Alanine,2TMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1632.0Semi standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1591.8Standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C2117.2Standard polar33892256
Glycyl-D-Alanine,2TMS,isomer #4CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1754.7Semi standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #4CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1659.8Standard non polar33892256
Glycyl-D-Alanine,2TMS,isomer #4CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2361.9Standard polar33892256
Glycyl-D-Alanine,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1628.1Semi standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1645.5Standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C1800.6Standard polar33892256
Glycyl-D-Alanine,3TMS,isomer #2CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1791.7Semi standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #2CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1708.5Standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #2CC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1901.4Standard polar33892256
Glycyl-D-Alanine,3TMS,isomer #3CC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1783.3Semi standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #3CC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1742.5Standard non polar33892256
Glycyl-D-Alanine,3TMS,isomer #3CC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2011.9Standard polar33892256
Glycyl-D-Alanine,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1807.5Semi standard non polar33892256
Glycyl-D-Alanine,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1787.1Standard non polar33892256
Glycyl-D-Alanine,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1744.1Standard polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C1747.5Semi standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C1584.3Standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #1CC(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C2966.3Standard polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #2CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O1818.8Semi standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #2CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O1686.6Standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #2CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O2613.3Standard polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C1745.8Semi standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C1701.8Standard non polar33892256
Glycyl-D-Alanine,1TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C2582.7Standard polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #1CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2076.8Semi standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #1CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1961.5Standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #1CC(NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2191.4Standard polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C1983.9Semi standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C1999.5Standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C2291.0Standard polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2105.2Semi standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2001.0Standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2250.9Standard polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #4CC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2199.3Semi standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #4CC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2036.9Standard non polar33892256
Glycyl-D-Alanine,2TBDMS,isomer #4CC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2366.4Standard polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #1CC(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)C2307.5Semi standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #1CC(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)C2267.3Standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #1CC(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)C2181.6Standard polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #2CC(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)C2440.5Semi standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #2CC(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)C2298.9Standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #2CC(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)C2211.1Standard polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #3CC(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)C2418.9Semi standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #3CC(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)C2326.2Standard non polar33892256
Glycyl-D-Alanine,3TBDMS,isomer #3CC(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)C2304.2Standard polar33892256
Glycyl-D-Alanine,4TBDMS,isomer #1CC(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)C2638.9Semi standard non polar33892256
Glycyl-D-Alanine,4TBDMS,isomer #1CC(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)C2548.1Standard non polar33892256
Glycyl-D-Alanine,4TBDMS,isomer #1CC(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)C2230.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-D-Alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-d7929f1f544dc88988042021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-D-Alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycyl-D-Alanine 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-D-Alanine 10V, Positive-QTOFsplash10-0006-9600000000-33a9fba557b1017bb9ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-D-Alanine 20V, Positive-QTOFsplash10-006x-9000000000-eedbf30c37b97a63074c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-D-Alanine 40V, Positive-QTOFsplash10-0006-9000000000-c79b5ef67753faa9e87e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-D-Alanine 10V, Negative-QTOFsplash10-000i-9000000000-322eaddd56c2a53b5af72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-D-Alanine 20V, Negative-QTOFsplash10-000i-9000000000-68c8f2ec01b1875521ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycyl-D-Alanine 40V, Negative-QTOFsplash10-0006-9000000000-8d1b341c6a6e1598ce472021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID88624
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]