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Showing metabocard for (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid (HMDB0257605)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:37:44 UTC
Update Date2021-09-26 23:14:04 UTC
HMDB IDHMDB0257605
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid
Description2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-3-[(2s)-2-aminopropanoyl]oxypropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid 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 HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)


  Mrv1652309112120382D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

HMDB0257605
     RDKit          3D
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.6117   -0.8528   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.0140    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.9084    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.7386    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.9849    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.1427    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.9225    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.1363    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -0.8667    1.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -0.4315   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.3613   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.7722   -1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.8937   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.4510   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.7960   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6791    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.5198    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.4455   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    1.4444    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.7304   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    0.8455    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.4127    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.6361    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -2.4024   -0.8762 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)


  Mrv1652309112120382D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257605

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)OCC(N)C(O)=O

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

> <INCHI_KEY>
LUIRFVVZMTXCLG-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.980608628042116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-3.954519195236733

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0274496629731438

> <JCHEM_PKA_STRONGEST_BASIC>
8.626149878561376

> <JCHEM_POLAR_SURFACE_AREA>
115.64

> <JCHEM_REFRACTIVITY>
39.046099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

HMDB0257605
     RDKit          3D
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.6117   -0.8528   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.0140    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.9084    0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.7386    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.9849    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.1427    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.9225    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.1363    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -0.8667    1.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -0.4315   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.3613   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.7722   -1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.8937   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.4510   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.7960   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -0.6791    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.5198    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.4455   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    1.4444    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.7304   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    0.8455    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.4127    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.6361    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -2.4024   -0.8762 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+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
HETATM   11  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.286   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

COMPND    HMDB0257605
HETATM    1  C1  UNL     1       2.612  -0.853  -0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.421   0.014   0.420  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.513   0.908   0.613  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.151   0.739   0.419  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.161   1.985   0.576  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.091   0.143   0.253  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.261   0.922   0.266  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.510   0.136   0.075  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.723  -0.867   1.090  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.549  -0.432  -1.293  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.374   0.361  -2.255  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.765  -1.772  -1.548  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.859  -1.894  -0.532  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.484  -0.451  -1.357  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.747  -0.796  -1.502  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.402  -0.679   1.312  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.321   1.520   1.427  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.653   1.446  -0.271  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.301   1.444   1.256  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.242   1.730  -0.492  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.368   0.846   0.144  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.900  -0.413   1.994  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.049  -1.636   1.085  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.191  -2.402  -0.876  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   10   21
CONECT    9   22   23
CONECT   10   11   11   12
CONECT   12   24
END
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SMILES for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

CC(N)C(=O)OCC(N)C(O)=O
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INCHI for HMDB0257605 ((2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid)

InChI=1S/C6H12N2O4/c1-3(7)6(11)12-2-4(8)5(9)10/h3-4H,2,7-8H2,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-3-[(2-aminopropanoyl)oxy]propanoateGenerator
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoateGenerator
Chemical FormulaC6H12N2O4
Average Molecular Weight176.172
Monoisotopic Molecular Weight176.079706874
IUPAC Name2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid
Traditional Name2-amino-3-[(2-aminopropanoyl)oxy]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(=O)OCC(N)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4/c1-3(7)6(11)12-2-4(8)5(9)10/h3-4H,2,7-8H2,1H3,(H,9,10)
InChI KeyLUIRFVVZMTXCLG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Alanine or derivatives
  • Alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • 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-3.5ALOGPS
logP-4ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)2.03ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area115.64 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.05 m³·mol⁻¹ChemAxon
Polarizability16.98 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]+135.57930932474
DeepCCS[M-H]-131.75230932474
DeepCCS[M-2H]-169.04530932474
DeepCCS[M+Na]+144.58430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acidCC(N)C(=O)OCC(N)C(O)=O2371.2Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acidCC(N)C(=O)OCC(N)C(O)=O1433.1Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acidCC(N)C(=O)OCC(N)C(O)=O1700.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C1652.9Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C1777.9Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C2540.2Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1628.2Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1785.4Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2616.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #3CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O1730.8Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #3CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O1752.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #3CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O2470.6Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1846.3Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1752.6Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2978.9Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1840.4Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1817.2Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2815.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1756.6Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1851.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #1CC(N[Si](C)(C)C)C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2091.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1838.5Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1885.7Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2432.4Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1819.9Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1905.1Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2492.3Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1921.7Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1842.9Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2324.5Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #5CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1921.5Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #5CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1900.5Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TMS,isomer #5CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2270.1Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1942.5Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1944.6Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2048.8Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #2CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1929.7Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #2CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1956.5Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #2CC(N[Si](C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2047.1Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2135.4Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2010.2Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2213.9Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TMS,isomer #1CC(C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2163.8Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TMS,isomer #1CC(C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2058.7Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TMS,isomer #1CC(C(=O)OCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2004.5Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C2063.2Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C2176.5Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C2606.4Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2050.3Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2187.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #2CC(N)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2649.2Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O2156.4Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O2135.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O2549.2Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2265.6Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2188.1Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #4CC(C(=O)OCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2871.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2228.5Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2214.6Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,2TBDMS,isomer #5CC(N)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2755.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2343.1Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2406.3Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2439.8Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2478.0Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2460.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #2CC(C(=O)OCC(N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2609.1Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2457.7Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2485.7Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #3CC(N)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.7Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2566.1Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2432.5Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #4CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2566.6Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2549.9Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2437.3Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2532.0Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2743.9Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2658.9Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #1CC(C(=O)OCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.9Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2748.5Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.0Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(=O)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2492.8Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.1Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.1Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,4TBDMS,isomer #3CC(C(=O)OCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2547.5Standard polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TBDMS,isomer #1CC(C(=O)OCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3163.4Semi standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TBDMS,isomer #1CC(C(=O)OCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2920.6Standard non polar33892256
(2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid,5TBDMS,isomer #1CC(C(=O)OCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2530.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-480647e8fe1ce4d0fad22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Amino-3-[(2S)-2-aminopropanoyl]oxypropanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID110421757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14949332
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 ]