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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:30:17 UTC

Update Date

2023-02-21 17:18:45 UTC

HMDB ID

HMDB0029416

Secondary Accession Numbers

HMDB29416

Metabolite Identification

Common Name

L-Targinine

Description

L-Targinine, also known as L-NMMA or targinina, belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on L-Targinine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029416
     RDKit          3D
L-Targinine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6024    1.1086   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7622   -0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.2289   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.4514   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.0908    0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.1892    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -1.1218    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.0559    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.2202   -0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1878    1.1670   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.3740   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.4976   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.7456   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.4164   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.1377   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.0712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.2289   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.1967    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.2643    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8910    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6141    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.5637   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -1.9054    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.6716    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.0948    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.6062   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.7457    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.5835   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.9719   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0029416
     RDKit          3D
L-Targinine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6024    1.1086   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7622   -0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.2289   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.4514   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.0908    0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.1892    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -1.1218    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.0559    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.2202   -0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1878    1.1670   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.3740   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.4976   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.7456   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.4164   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.1377   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.0712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.2289   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.1967    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.2643    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8910    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6141    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.5637   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -1.9054    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.6716    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.0948    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.6062   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.7457    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.5835   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.9719   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

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  C   UNK     0       4.263   4.475   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.596   3.705   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.930   4.475   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.930   6.015   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.264   3.705   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.597   4.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   3.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   3.705   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.598   2.165   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932   4.475   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   3.705   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   6.015   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0029416
HETATM    1  C1  UNL     1       4.602   1.109  -0.540  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.239   0.762  -0.889  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.573  -0.229  -0.128  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.735  -1.451  -0.458  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.746   0.091   0.971  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.295   0.189   0.908  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.361  -1.122   0.677  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.855  -1.056   0.638  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.479  -0.220  -0.407  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.188   1.167  -0.416  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.976  -0.374  -0.278  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.531  -1.498  -0.224  1.00  0.00           O  
HETATM   13  O2  UNL     1      -4.791   0.746  -0.214  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.352   0.416  -0.974  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.881   2.138  -0.857  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.754   1.071   0.574  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.765   1.229  -1.677  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.256  -2.197   0.085  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.219   0.264   1.881  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.006   0.891   0.097  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.065   0.614   1.855  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.019  -1.564  -0.307  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.033  -1.905   1.426  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.218  -0.672   1.634  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.306  -2.095   0.563  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.256  -0.606  -1.436  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.783   1.746   0.211  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.067   1.584  -1.363  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.497   0.972  -0.907  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4    4    5
CONECT    4   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0029416
     RDKit          3D
L-Targinine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6024    1.1086   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7622   -0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.2289   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.4514   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.0908    0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.1892    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -1.1218    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.0559    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.2202   -0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1878    1.1670   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.3740   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.4976   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.7456   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.4164   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.1377   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.0712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.2289   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.1967    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    0.2643    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8910    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6141    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.5637   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -1.9054    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.6716    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.0948    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.6062   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.7457    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.5835   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.9719   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acide (2S)-2-amino-5-(3-methylguanidino)pentanoique	ChEBI
L-Monomethylarginine	ChEBI
L-NMMA	ChEBI
N-Monomethyl-L-arginine	ChEBI
N(5)-(Methylamidino)-L-ornithine	ChEBI
N(5)-(Metilamidino)-L-ornitina	ChEBI
N(g)-Monomethyl-L-arginine	ChEBI
Ngamma-monomethyl-L-arginine	ChEBI
Omega-N-methylarginine	ChEBI
Omega-N-monomethylarginine	ChEBI
Targinina	ChEBI
Targinine	ChEBI
Targininum	ChEBI
Tilarginina	ChEBI
Tilarginine	ChEBI
Tilargininum	ChEBI
N(5)-(N-Methylcarbamimidoyl)-L-ornithine	HMDB
N(5)-[Imino(methylamino)methyl]-L-ornithine	HMDB
N(Omega)-methyl-L-arginine	HMDB
N-Methyl-L-arginine	HMDB
N-Omega-methyl-L-arginine	HMDB
N-Omega-monomethyl-L-arginine	HMDB
N5-(N-Methylcarbamimidoyl)-L-ornithine	HMDB
NG-Monomethyl-L-argine	HMDB
L NG Monomethyl arginine	HMDB
NG Monomethyl L arginine	HMDB
Omega N methylarginine	HMDB
Arginine, L-NG-monomethyl	HMDB
N(g)-Methylarginine	HMDB
N(g)-Monomethyl-D-arginine	HMDB
N(g)-Monomethylarginine	HMDB
N(Omega)-monomethyl-L-arginine	HMDB
D-NMMA	HMDB
L Monomethylarginine	HMDB
L-NG-Monomethyl arginine	HMDB
NG-Monomethyl-L-arginine	HMDB

Chemical Formula

C₇H₁₆N₄O₂

Average Molecular Weight

188.2275

Monoisotopic Molecular Weight

188.127325776

IUPAC Name

(2S)-2-amino-5-(3-methylcarbamimidamido)pentanoic acid

Traditional Name

NG monomethyl L arginine

CAS Registry Number

17035-90-4

SMILES

CNC(=N)NCCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

InChI Key

NTNWOCRCBQPEKQ-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Alpha-amino acid
L-alpha-amino acid
Fatty acid
Guanidine
Amino acid
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

guanidines (CHEBI:28229 )
non-proteinogenic L-alpha-amino acid (CHEBI:28229 )
L-arginine derivative (CHEBI:28229 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029416)
Cytoplasm (HMDB: HMDB0029416)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029416)

Organ

Placenta (HMDB: HMDB0029416)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029416)

Source

Endogenous

Endogenous (HMDB: HMDB0029416)

Plant

Fabaceae (HMDB: HMDB0029416)

Exogenous

Food

Food (HMDB: HMDB0029416)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029416)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	12.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.7 m³·mol⁻¹	ChemAxon
Polarizability	20.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.39	31661259
DarkChem	[M-H]-	144.642	31661259
DeepCCS	[M+H]+	143.494	30932474
DeepCCS	[M-H]-	139.667	30932474
DeepCCS	[M-2H]-	177.089	30932474
DeepCCS	[M+Na]+	152.725	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	143.0	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Targinine	CNC(=N)NCCC[C@H](N)C(O)=O	3098.2	Standard polar	33892256
L-Targinine	CNC(=N)NCCC[C@H](N)C(O)=O	1867.1	Standard non polar	33892256
L-Targinine	CNC(=N)NCCC[C@H](N)C(O)=O	2350.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Targinine,1TMS,isomer #1	CNC(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C	2100.5	Semi standard non polar	33892256
L-Targinine,1TMS,isomer #2	CNC(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O	2197.9	Semi standard non polar	33892256
L-Targinine,1TMS,isomer #3	CN(C(=N)NCCC[C@H](N)C(=O)O)[Si](C)(C)C	2177.2	Semi standard non polar	33892256
L-Targinine,1TMS,isomer #4	CNC(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O	2114.6	Semi standard non polar	33892256
L-Targinine,1TMS,isomer #5	CNC(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C	2165.9	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #1	CNC(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2198.5	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #1	CNC(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1878.7	Standard non polar	33892256
L-Targinine,2TMS,isomer #10	CN(C(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2181.1	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #10	CN(C(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2045.6	Standard non polar	33892256
L-Targinine,2TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C	2118.8	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C	1849.1	Standard non polar	33892256
L-Targinine,2TMS,isomer #2	CN(C(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2150.7	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #2	CN(C(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1946.9	Standard non polar	33892256
L-Targinine,2TMS,isomer #3	CNC(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C	2048.6	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #3	CNC(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C	1839.3	Standard non polar	33892256
L-Targinine,2TMS,isomer #4	CNC(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2110.9	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #4	CNC(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1967.0	Standard non polar	33892256
L-Targinine,2TMS,isomer #5	CN(C(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2228.3	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #5	CN(C(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1930.1	Standard non polar	33892256
L-Targinine,2TMS,isomer #6	CNC(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O	2122.1	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #6	CNC(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O	1822.8	Standard non polar	33892256
L-Targinine,2TMS,isomer #7	CNC(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2205.5	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #7	CNC(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1957.0	Standard non polar	33892256
L-Targinine,2TMS,isomer #8	CNC(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2337.7	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #8	CNC(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1900.9	Standard non polar	33892256
L-Targinine,2TMS,isomer #9	CN(C(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O)[Si](C)(C)C	2127.7	Semi standard non polar	33892256
L-Targinine,2TMS,isomer #9	CN(C(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O)[Si](C)(C)C	1824.5	Standard non polar	33892256
L-Targinine,3TMS,isomer #1	CN(C(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2205.9	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #1	CN(C(=N)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2015.2	Standard non polar	33892256
L-Targinine,3TMS,isomer #10	CN(C(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2357.1	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #10	CN(C(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2053.5	Standard non polar	33892256
L-Targinine,3TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2148.2	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1885.5	Standard non polar	33892256
L-Targinine,3TMS,isomer #12	CNC(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2267.6	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #12	CNC(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1944.7	Standard non polar	33892256
L-Targinine,3TMS,isomer #13	CNC(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2288.4	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #13	CNC(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2074.9	Standard non polar	33892256
L-Targinine,3TMS,isomer #14	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2139.9	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #14	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2009.7	Standard non polar	33892256
L-Targinine,3TMS,isomer #2	CNC(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2113.1	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #2	CNC(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1861.9	Standard non polar	33892256
L-Targinine,3TMS,isomer #3	CNC(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2154.5	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #3	CNC(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2021.9	Standard non polar	33892256
L-Targinine,3TMS,isomer #4	CNC(=N)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2348.6	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #4	CNC(=N)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1980.9	Standard non polar	33892256
L-Targinine,3TMS,isomer #5	CN(C(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2103.6	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #5	CN(C(=N[Si](C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1854.0	Standard non polar	33892256
L-Targinine,3TMS,isomer #6	CN(C(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2121.0	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #6	CN(C(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2091.8	Standard non polar	33892256
L-Targinine,3TMS,isomer #7	CNC(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2068.9	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #7	CNC(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1881.5	Standard non polar	33892256
L-Targinine,3TMS,isomer #8	CN(C(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2170.4	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #8	CN(C(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1865.8	Standard non polar	33892256
L-Targinine,3TMS,isomer #9	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2208.0	Semi standard non polar	33892256
L-Targinine,3TMS,isomer #9	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2090.6	Standard non polar	33892256
L-Targinine,4TMS,isomer #1	CN(C(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2142.6	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #1	CN(C(=N[Si](C)(C)C)NCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1865.0	Standard non polar	33892256
L-Targinine,4TMS,isomer #10	CN(C(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.7	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #10	CN(C(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2227.5	Standard non polar	33892256
L-Targinine,4TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2259.7	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #11	CNC(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1991.1	Standard non polar	33892256
L-Targinine,4TMS,isomer #2	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2180.8	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #2	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2139.8	Standard non polar	33892256
L-Targinine,4TMS,isomer #3	CN(C(=N)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2337.8	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #3	CN(C(=N)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2122.6	Standard non polar	33892256
L-Targinine,4TMS,isomer #4	CNC(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2118.1	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #4	CNC(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1889.7	Standard non polar	33892256
L-Targinine,4TMS,isomer #5	CNC(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2260.1	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #5	CNC(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1956.4	Standard non polar	33892256
L-Targinine,4TMS,isomer #6	CNC(=N)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2286.6	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #6	CNC(=N)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2130.7	Standard non polar	33892256
L-Targinine,4TMS,isomer #7	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2140.3	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #7	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2025.5	Standard non polar	33892256
L-Targinine,4TMS,isomer #8	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2207.9	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #8	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2059.9	Standard non polar	33892256
L-Targinine,4TMS,isomer #9	CN(C(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2298.7	Semi standard non polar	33892256
L-Targinine,4TMS,isomer #9	CN(C(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1964.1	Standard non polar	33892256
L-Targinine,5TMS,isomer #1	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2207.5	Semi standard non polar	33892256
L-Targinine,5TMS,isomer #1	CN(C(=N[Si](C)(C)C)N(CCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2066.2	Standard non polar	33892256
L-Targinine,5TMS,isomer #2	CN(C(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2306.8	Semi standard non polar	33892256
L-Targinine,5TMS,isomer #2	CN(C(=N[Si](C)(C)C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1972.0	Standard non polar	33892256
L-Targinine,5TMS,isomer #3	CN(C(=N)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2333.0	Semi standard non polar	33892256
L-Targinine,5TMS,isomer #3	CN(C(=N)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2254.6	Standard non polar	33892256
L-Targinine,5TMS,isomer #4	CNC(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2289.8	Semi standard non polar	33892256
L-Targinine,5TMS,isomer #4	CNC(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2008.7	Standard non polar	33892256
L-Targinine,5TMS,isomer #5	CN(C(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2339.5	Semi standard non polar	33892256
L-Targinine,5TMS,isomer #5	CN(C(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2174.0	Standard non polar	33892256
L-Targinine,6TMS,isomer #1	CN(C(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2393.2	Semi standard non polar	33892256
L-Targinine,6TMS,isomer #1	CN(C(=N[Si](C)(C)C)N(CCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2178.7	Standard non polar	33892256
L-Targinine,1TBDMS,isomer #1	CNC(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2359.4	Semi standard non polar	33892256
L-Targinine,1TBDMS,isomer #2	CNC(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2440.7	Semi standard non polar	33892256
L-Targinine,1TBDMS,isomer #3	CN(C(=N)NCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2408.6	Semi standard non polar	33892256
L-Targinine,1TBDMS,isomer #4	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O	2381.2	Semi standard non polar	33892256
L-Targinine,1TBDMS,isomer #5	CNC(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2402.5	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #1	CNC(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2664.5	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #1	CNC(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2267.7	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #10	CN(C(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2621.2	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #10	CN(C(=N)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2446.0	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2576.1	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2229.2	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #2	CN(C(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2609.9	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #2	CN(C(=N)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2367.6	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #3	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2509.5	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #3	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2215.2	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #4	CNC(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2587.1	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #4	CNC(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2379.7	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #5	CN(C(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2712.0	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #5	CN(C(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2368.5	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #6	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2626.9	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #6	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2198.6	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #7	CNC(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2678.5	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #7	CNC(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2369.3	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #8	CNC(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.6	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #8	CNC(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2289.3	Standard non polar	33892256
L-Targinine,2TBDMS,isomer #9	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2590.3	Semi standard non polar	33892256
L-Targinine,2TBDMS,isomer #9	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2246.8	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #1	CN(C(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.9	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #1	CN(C(=N)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2585.9	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #10	CN(C(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.0	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #10	CN(C(=N)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2623.2	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2820.1	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2383.0	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #12	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.7	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #12	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2483.9	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #13	CNC(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.5	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #13	CNC(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2627.4	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #14	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2803.7	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #14	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2576.7	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #2	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2770.2	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #2	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2370.4	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #3	CNC(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.4	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #3	CNC(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2591.0	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #4	CNC(=N)NCCC[C@@H](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	2928.0	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #4	CNC(=N)NCCC[C@@H](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	2544.8	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #5	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.5	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #5	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.7	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #6	CN(C(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2805.6	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #6	CN(C(=N)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.1	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #7	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.2	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #7	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2405.0	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #8	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2842.6	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #8	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2405.4	Standard non polar	33892256
L-Targinine,3TBDMS,isomer #9	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.0	Semi standard non polar	33892256
L-Targinine,3TBDMS,isomer #9	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.5	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.5	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.5	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #10	CN(C(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.0	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #10	CN(C(=N)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.9	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.4	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #11	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2650.4	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #2	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.8	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #2	CN(C(=N)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.6	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #3	CN(C(=N)NCCC[C@@H](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)C	3162.3	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #3	CN(C(=N)NCCC[C@@H](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)C	2815.2	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #4	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2955.4	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #4	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2545.2	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #5	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](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	3080.9	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #5	CNC(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](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	2636.8	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #6	CNC(=N)N(CCC[C@@H](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)C	3140.2	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #6	CNC(=N)N(CCC[C@@H](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)C	2823.8	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #7	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.0	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #7	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2737.4	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #8	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.6	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #8	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2752.1	Standard non polar	33892256
L-Targinine,4TBDMS,isomer #9	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.2	Semi standard non polar	33892256
L-Targinine,4TBDMS,isomer #9	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2661.7	Standard non polar	33892256
L-Targinine,5TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.5	Semi standard non polar	33892256
L-Targinine,5TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.0	Standard non polar	33892256
L-Targinine,5TBDMS,isomer #2	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](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)C	3320.6	Semi standard non polar	33892256
L-Targinine,5TBDMS,isomer #2	CN(C(=N[Si](C)(C)C(C)(C)C)NCCC[C@@H](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)C	2841.0	Standard non polar	33892256
L-Targinine,5TBDMS,isomer #3	CN(C(=N)N(CCC[C@@H](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)C)[Si](C)(C)C(C)(C)C	3359.0	Semi standard non polar	33892256
L-Targinine,5TBDMS,isomer #3	CN(C(=N)N(CCC[C@@H](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)C)[Si](C)(C)C(C)(C)C	3112.9	Standard non polar	33892256
L-Targinine,5TBDMS,isomer #4	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](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)C	3319.9	Semi standard non polar	33892256
L-Targinine,5TBDMS,isomer #4	CNC(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](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)C	2842.5	Standard non polar	33892256
L-Targinine,5TBDMS,isomer #5	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.6	Semi standard non polar	33892256
L-Targinine,5TBDMS,isomer #5	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.1	Standard non polar	33892256
L-Targinine,6TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](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)C)[Si](C)(C)C(C)(C)C	3560.4	Semi standard non polar	33892256
L-Targinine,6TBDMS,isomer #1	CN(C(=N[Si](C)(C)C(C)(C)C)N(CCC[C@@H](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)C)[Si](C)(C)C(C)(C)C	3180.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Targinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-9300000000-8a5d10c2c8d6cd8eae8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Targinine GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9210000000-c205856837ac75413884	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Targinine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Targinine 35V, Positive-QTOF	splash10-00di-9400000000-3cdd79f488639c85a738	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 10V, Positive-QTOF	splash10-0076-1900000000-b304f22c29cac910afdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 20V, Positive-QTOF	splash10-00dl-9800000000-e1e925df5f5a69746f04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 40V, Positive-QTOF	splash10-00di-9000000000-23540f46e00006c9651c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 10V, Negative-QTOF	splash10-000i-2900000000-87d59411066c5f0db9e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 20V, Negative-QTOF	splash10-00di-9700000000-a2bcbbf60caf5fc66643	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 40V, Negative-QTOF	splash10-006x-9000000000-0cc6ad3e3fb7ee0fb63d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 10V, Positive-QTOF	splash10-000i-3900000000-4a2c96ac18bbeebdfa44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 20V, Positive-QTOF	splash10-00di-9000000000-0e534ead44193d591ee2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 40V, Positive-QTOF	splash10-00di-9000000000-ff195acbbdd550fee9d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 10V, Negative-QTOF	splash10-001i-0900000000-a7a55bed1d490bf8ce9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 20V, Negative-QTOF	splash10-001i-1900000000-608a283cd867c13b9c94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Targinine 40V, Negative-QTOF	splash10-0a4i-9000000000-023ee0e0eb4f261fe594	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11815

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000510

KNApSAcK ID

Not Available

Chemspider ID

117259

KEGG Compound ID

C03884

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylarginine

METLIN ID

Not Available

PubChem Compound

132862

PDB ID

NMM

ChEBI ID

28229

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-Targinine (HMDB0029416)

MOL for HMDB0029416 (L-Targinine)

3D MOL for HMDB0029416 (L-Targinine)

3D SDF for HMDB0029416 (L-Targinine)

3D-SDF for HMDB0029416 (L-Targinine)

PDB for HMDB0029416 (L-Targinine)

3D PDB for HMDB0029416 (L-Targinine)

SMILES for HMDB0029416 (L-Targinine)

INCHI for HMDB0029416 (L-Targinine)

Structure for HMDB0029416 (L-Targinine)

3D Structure for HMDB0029416 (L-Targinine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra