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Showing metabocard for D-Alanyl glycine (HMDB0302832)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:01:09 UTC
Update Date2021-09-23 21:01:09 UTC
HMDB IDHMDB0302832
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Alanyl glycine
DescriptionD-alanyl glycine, also known as ag, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. D-alanyl glycine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). D-alanyl glycine can be found in rice, which makes D-alanyl glycine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302832 (D-Alanyl glycine)


  Mrv1533007131513452D          

 11 10  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  2  1  4  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
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3D MOL for HMDB0302832 (D-Alanyl glycine)

HMDB0302832
     RDKit          3D
D-Alanyl glycine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5698    0.8399    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.5410    0.9910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3108   -1.4319    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.0304    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.3689    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.4398    0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.7550   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.6380   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.4566   -1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.7311   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.2033    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8203   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    1.5562    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.6295    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.5210   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.9433    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.6680    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.1235   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.5687    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7943   -2.4859 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
  4  6  2  3
  6  7  1  0
  7  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  1
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0302832 (D-Alanyl glycine)


  Mrv1533007131513452D          

 11 10  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  2  1  4  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302832

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1

> <INCHI_KEY>
CXISPYVYMQWFLE-GSVOUGTGSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.077019377822126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.348343236476017

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.308892928298567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3699242212641978

> <JCHEM_PKA_STRONGEST_BASIC>
9.570041626934017

> <JCHEM_POLAR_SURFACE_AREA>
95.91

> <JCHEM_REFRACTIVITY>
33.8225

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302832 (D-Alanyl glycine)

HMDB0302832
     RDKit          3D
D-Alanyl glycine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5698    0.8399    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.5410    0.9910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3108   -1.4319    0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.0304    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.3689    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.4398    0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.7550   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.6380   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -0.4566   -1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.7311   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.2033    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8203   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    1.5562    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.6295    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.5210   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.9433    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.6680    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.1235   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.5687    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7943   -2.4859 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
  4  6  2  3
  6  7  1  0
  7  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  1
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0302832 (D-Alanyl glycine)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    7                                                       
CONECT    3    1    5    6   11                                             
CONECT    4    2    8    9                                                  
CONECT    5    3    7   10                                                  
CONECT    6    3                                                            
CONECT    7    2    5                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0302832 (D-Alanyl glycine)

COMPND    HMDB0302832
HETATM    1  C1  UNL     1      -1.570   0.840   0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.267  -0.541   0.991  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.311  -1.432   0.457  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.068  -1.030   0.665  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.353  -2.369   1.110  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.957  -0.440   0.065  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.259   0.755  -0.553  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.508   0.638  -1.397  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.085  -0.457  -1.435  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.957   1.731  -2.085  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.503   1.203   1.037  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.785   0.820  -0.576  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.789   1.556   0.774  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.391  -0.629   2.104  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.159  -1.521  -0.590  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.234  -0.943   0.617  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.037  -2.668   2.010  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.440   1.123  -1.206  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.474   1.569   0.202  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.870   1.794  -2.486  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16
CONECT    4    5    6    6
CONECT    5   17
CONECT    6    7
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0302832 (D-Alanyl glycine)

[H][C@](C)(N)C(O)=NCC(O)=O
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INCHI for HMDB0302832 (D-Alanyl glycine)

InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
aGChEBI
Chemical FormulaC5H10N2O3
Average Molecular Weight146.146
Monoisotopic Molecular Weight146.06914219
IUPAC Name2-{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid
Traditional Name{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(N)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1
InChI KeyCXISPYVYMQWFLE-GSVOUGTGSA-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
  • Amino acid
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic zwitterion
  • Primary aliphatic amine
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-3.1ALOGPS
logP-3.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability14.08 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
AllCCS[M+H]+134.05332859911
AllCCS[M+H-H2O]+130.10632859911
AllCCS[M+Na]+138.78932859911
AllCCS[M+NH4]+137.72932859911
AllCCS[M-H]-128.43232859911
AllCCS[M+Na-2H]-130.76632859911
AllCCS[M+HCOO]-133.37432859911
DeepCCS[M+H]+129.64830932474
DeepCCS[M-H]-126.86530932474
DeepCCS[M-2H]-163.27330932474
DeepCCS[M+Na]+138.56430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Alanyl glycine,3TMS,isomer #1C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1633.6Semi standard non polar33892256
D-Alanyl glycine,3TMS,isomer #1C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1649.1Standard non polar33892256
D-Alanyl glycine,3TMS,isomer #1C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1922.2Standard polar33892256
D-Alanyl glycine,3TMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1780.1Semi standard non polar33892256
D-Alanyl glycine,3TMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1692.8Standard non polar33892256
D-Alanyl glycine,3TMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2100.3Standard polar33892256
D-Alanyl glycine,3TMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1769.3Semi standard non polar33892256
D-Alanyl glycine,3TMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1681.8Standard non polar33892256
D-Alanyl glycine,3TMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2137.4Standard polar33892256
D-Alanyl glycine,4TMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1829.3Semi standard non polar33892256
D-Alanyl glycine,4TMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1750.9Standard non polar33892256
D-Alanyl glycine,4TMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1813.0Standard polar33892256
D-Alanyl glycine,3TBDMS,isomer #1C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2204.5Semi standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #1C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2163.8Standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #1C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2233.8Standard polar33892256
D-Alanyl glycine,3TBDMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2377.8Semi standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2233.4Standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #2C[C@H](C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2330.4Standard polar33892256
D-Alanyl glycine,3TBDMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2361.0Semi standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.4Standard non polar33892256
D-Alanyl glycine,3TBDMS,isomer #3C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2391.7Standard polar33892256
D-Alanyl glycine,4TBDMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2615.6Semi standard non polar33892256
D-Alanyl glycine,4TBDMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2453.4Standard non polar33892256
D-Alanyl glycine,4TBDMS,isomer #1C[C@H](C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2243.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 10V, Positive-QTOFsplash10-00dj-9700000000-64b9dafd32dc242c94b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 20V, Positive-QTOFsplash10-00fu-9000000000-d13a9eb5d4d410d279e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 40V, Positive-QTOFsplash10-00b9-9000000000-a612d88830c83ff6f55c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 10V, Negative-QTOFsplash10-0002-2900000000-f00c9793ac950a7c485a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 20V, Negative-QTOFsplash10-00dj-9800000000-4fc7dad23768f4e5432b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 40V, Negative-QTOFsplash10-05fr-9100000000-c237314954d98e9a67972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 10V, Positive-QTOFsplash10-0006-9300000000-faf8414548665d6491c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 20V, Positive-QTOFsplash10-0006-9100000000-d62976e890aa32ba62db2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 40V, Positive-QTOFsplash10-0006-9000000000-fd785fa258824ab9122e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 10V, Negative-QTOFsplash10-0092-3900000000-446a54d3c9f532b65e122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 20V, Negative-QTOFsplash10-00di-9200000000-e11c625ff82bb84562c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Alanyl glycine 40V, Negative-QTOFsplash10-0006-9000000000-ff91eb53700e07fae1902021-10-21Wishart 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 IDFDB006400
KNApSAcK IDNot Available
Chemspider ID5360510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID73836
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