You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:28 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029448

Secondary Accession Numbers

HMDB29448

Metabolite Identification

Common Name

DL-Ornithino-L-alanine

Description

DL-Ornithino-L-alanine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on DL-Ornithino-L-alanine.

Structure

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

HMDB0029448
     RDKit          3D
DL-Ornithino-L-alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9641   -1.1228   -1.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.5148    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.6546    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.0940    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.6405   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1166   -0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -0.4755    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.0131   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.6730   -1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.4482   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.9170   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    2.3417    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.8599    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.5394    1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.4375   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.2897   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -2.1037   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.1443    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.7323    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.1406    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.3641    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.0118    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4088   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.7453   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.8805   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.5905    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.0175    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.3175    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.6680   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.2014   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    3.2131    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.3444   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  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
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
M  END


  Mrv0541 05061304462D          

 15 14  0  0  0  0            999 V2000
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029448

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCNCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N3O4/c9-5(7(12)13)2-1-3-11-4-6(10)8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
BKYZUPUACXSQQT-UHFFFAOYSA-N

> <FORMULA>
C8H17N3O4

> <MOLECULAR_WEIGHT>
219.2383

> <EXACT_MASS>
219.121906047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.556674233509995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-4.18

> <JCHEM_LOGP>
-6.585367684498495

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4528427022006096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4531720887329835

> <JCHEM_PKA_STRONGEST_BASIC>
10.207818060239259

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
51.7628

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029448
     RDKit          3D
DL-Ornithino-L-alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9641   -1.1228   -1.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.5148    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.6546    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.0940    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.6405   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1166   -0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -0.4755    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.0131   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.6730   -1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.4482   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.9170   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    2.3417    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.8599    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.5394    1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.4375   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.2897   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -2.1037   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.1443    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.7323    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.1406    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.3641    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.0118    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4088   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.7453   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.8805   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.5905    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.0175    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.3175    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.6680   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.2014   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    3.2131    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.3444   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  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
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.056  -1.691   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.946  -1.691   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.278  -3.231   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.390  -5.541   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.613  -3.231   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.279  -5.541   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   11                                                       
CONECT    4    6   11                                                       
CONECT    5    2    7    9                                                  
CONECT    6    4    8   10                                                  
CONECT    7    5   12   13                                                  
CONECT    8    6   14   15                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    3    4                                                       
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029448
HETATM    1  N1  UNL     1       2.964  -1.123  -1.009  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.215  -0.515   0.286  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.125  -0.655   1.277  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.799  -0.094   0.953  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.131  -0.641  -0.263  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.154  -0.117  -0.565  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.180  -0.476   0.379  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.545  -0.013  -0.085  1.00  0.00           C  
HETATM    9  N3  UNL     1      -3.813  -0.673  -1.373  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.612   1.448  -0.306  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.814   1.917  -1.454  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.451   2.342   0.763  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.746   0.860   0.130  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.133   1.539   1.130  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.833   1.438  -1.106  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.908  -1.290  -1.467  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.584  -2.104  -0.863  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.076  -1.144   0.706  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.023  -1.732   1.521  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.481  -0.141   2.218  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.134  -0.364   1.839  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.754   1.012   0.943  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.784  -0.409  -1.160  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.047  -1.745  -0.226  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.186   0.881  -0.854  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.174  -1.590   0.449  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.997   0.017   1.364  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.313  -0.318   0.654  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.582  -1.668  -1.247  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.179  -0.201  -2.049  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.987   3.213   0.719  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.251   2.344  -1.305  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25
CONECT    7    8   26   27
CONECT    8    9   10   28
CONECT    9   29   30
CONECT   10   11   11   12
CONECT   12   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0029448
     RDKit          3D
DL-Ornithino-L-alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.9641   -1.1228   -1.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.5148    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.6546    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.0940    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.6405   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1166   -0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -0.4755    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.0131   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.6730   -1.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.4482   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    1.9170   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    2.3417    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.8599    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.5394    1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    1.4375   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.2897   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -2.1037   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -1.1443    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.7323    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.1406    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.3641    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.0118    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4088   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.7453   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.8805   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.5905    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.0175    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.3175    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.6680   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.2014   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    3.2131    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    2.3444   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  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
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-5-[(2-amino-2-carboxyethyl)amino]pentanoate	HMDB

Chemical Formula

C₈H₁₇N₃O₄

Average Molecular Weight

219.2383

Monoisotopic Molecular Weight

219.121906047

IUPAC Name

2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid

Traditional Name

2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid

CAS Registry Number

25693-39-4

SMILES

NC(CCCNCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H17N3O4/c9-5(7(12)13)2-1-3-11-4-6(10)8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)

InChI Key

BKYZUPUACXSQQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029448)
Cytoplasm (HMDB: HMDB0029448)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029448)

Source

Endogenous

Endogenous (HMDB: HMDB0029448)

Animal

Animal (HMDB: HMDB0029448)

Exogenous

Food

Food (HMDB: HMDB0029448)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 °C	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	18.8 g/L	ALOGPS
logP	-4.2	ALOGPS
logP	-6.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.76 m³·mol⁻¹	ChemAxon
Polarizability	22.56 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]+	148.954	31661259
DarkChem	[M-H]-	144.679	31661259
DeepCCS	[M+H]+	145.05	30932474
DeepCCS	[M-H]-	141.15	30932474
DeepCCS	[M-2H]-	178.717	30932474
DeepCCS	[M+Na]+	154.382	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-Ornithino-L-alanine	NC(CCCNCC(N)C(O)=O)C(O)=O	2895.6	Standard polar	33892256
DL-Ornithino-L-alanine	NC(CCCNCC(N)C(O)=O)C(O)=O	1925.8	Standard non polar	33892256
DL-Ornithino-L-alanine	NC(CCCNCC(N)C(O)=O)C(O)=O	2362.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DL-Ornithino-L-alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CNCCCC(N)C(=O)O	2121.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCNCC(N)C(=O)O	2120.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TMS,isomer #3	C[Si](C)(C)NC(CCCNCC(N)C(=O)O)C(=O)O	2239.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TMS,isomer #4	C[Si](C)(C)NC(CNCCCC(N)C(=O)O)C(=O)O	2233.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TMS,isomer #5	C[Si](C)(C)N(CCCC(N)C(=O)O)CC(N)C(=O)O	2262.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCNCC(N)C(=O)O[Si](C)(C)C	2110.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #10	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O	2322.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #11	C[Si](C)(C)N(C(CNCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2372.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #12	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O	2346.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #2	C[Si](C)(C)NC(CNCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2162.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #3	C[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2200.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCC(N)C(=O)O)[Si](C)(C)C	2227.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #5	C[Si](C)(C)NC(CCCNCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2190.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #6	C[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2171.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O)[Si](C)(C)C	2223.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #8	C[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C)C(=O)O)C(=O)O	2286.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TMS,isomer #9	C[Si](C)(C)N(C(CCCNCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2404.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2179.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2203.1	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCNCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2365.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCNCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2218.0	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #11	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2275.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #11	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2264.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2350.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2340.1	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #13	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2296.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #13	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2274.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #14	C[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2436.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #14	C[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2280.6	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #15	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2388.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #15	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2278.1	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #16	C[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2427.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #16	C[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2314.5	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #17	C[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2450.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #17	C[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2318.2	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #18	C[Si](C)(C)N(CCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2458.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #18	C[Si](C)(C)N(CCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2313.2	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #2	C[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2144.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #2	C[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2257.6	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2182.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2216.6	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2232.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2237.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2331.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CNCCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2285.7	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #6	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2284.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #6	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2253.3	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2377.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2261.3	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #8	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2284.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #8	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2256.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #9	C[Si](C)(C)NC(CNCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2239.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TMS,isomer #9	C[Si](C)(C)NC(CNCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2247.0	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #1	C[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2201.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #1	C[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.7	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2450.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2366.3	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #11	C[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #11	C[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2411.0	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #12	C[Si](C)(C)NC(CN(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2318.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #12	C[Si](C)(C)NC(CN(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2329.0	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #13	C[Si](C)(C)NC(CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2378.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #13	C[Si](C)(C)NC(CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2348.9	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCN(CC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2448.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCN(CC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2372.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2457.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2397.9	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #16	C[Si](C)(C)N(C(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2561.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #16	C[Si](C)(C)N(C(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2459.6	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #17	C[Si](C)(C)NC(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2516.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #17	C[Si](C)(C)NC(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2389.5	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #18	C[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2511.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #18	C[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2396.5	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2332.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2319.5	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #3	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2233.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #3	C[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2299.2	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2391.2	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #5	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2237.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #5	C[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2315.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #6	C[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #6	C[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.3	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #7	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2322.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #7	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2326.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #8	C[Si](C)(C)NC(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2371.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #8	C[Si](C)(C)NC(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2382.9	Standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CN(CCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2458.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CN(CCCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2376.0	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #1	C[Si](C)(C)NC(CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2345.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #1	C[Si](C)(C)NC(CNCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2388.7	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #10	C[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2475.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #10	C[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2452.5	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #11	C[Si](C)(C)NC(CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2496.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #11	C[Si](C)(C)NC(CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2429.6	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #12	C[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2672.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #12	C[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2514.8	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #2	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2287.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #2	C[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2379.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #3	C[Si](C)(C)NC(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2337.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #3	C[Si](C)(C)NC(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2432.9	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2462.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2409.3	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2459.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2438.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2537.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CNCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2505.0	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #7	C[Si](C)(C)NC(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2488.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #7	C[Si](C)(C)NC(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2443.4	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #8	C[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2487.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #8	C[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2440.1	Standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2543.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCNCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2507.3	Standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2559.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCNCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2526.5	Standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #2	C[Si](C)(C)NC(CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #2	C[Si](C)(C)NC(CN(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2480.9	Standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #3	C[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #3	C[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2490.9	Standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2679.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2559.7	Standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2688.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2559.1	Standard non polar	33892256
DL-Ornithino-L-alanine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2768.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2600.3	Standard non polar	33892256
DL-Ornithino-L-alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCC(N)C(=O)O	2387.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(N)C(=O)O	2377.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCNCC(N)C(=O)O)C(=O)O	2490.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CNCCCC(N)C(=O)O)C(=O)O	2474.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC(N)C(=O)O)CC(N)C(=O)O	2489.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2571.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2793.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CNCCCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2794.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2826.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2638.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2679.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2731.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCNCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2667.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2643.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2718.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2755.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CCCNCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2824.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2831.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCNCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2792.5	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2803.7	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2969.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2837.8	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.7	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2994.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2853.1	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3082.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2829.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3104.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2835.3	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3089.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2853.8	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	3104.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2858.4	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCC(N)C(=O)O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.6	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2805.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CNCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2827.6	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.5	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2903.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2800.1	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2991.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.8	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2998.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2847.8	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.5	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2992.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2831.7	Standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CNCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2904.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CNCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2808.2	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3037.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCNCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2999.4	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCC(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	3297.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCC(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	3046.2	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3241.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3069.9	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3212.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3021.6	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CNCCCC(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)C(=O)O	3267.9	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CNCCCC(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)C(=O)O	3049.4	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(CC(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)C	3299.8	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(CC(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)C	3073.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3392.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCCNCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3091.1	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3392.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3057.7	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3388.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3065.4	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCC(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	3221.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CNCCCC(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	3034.2	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCN(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3015.6	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(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	3171.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCNCC(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	3085.5	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3141.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3041.5	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3237.0	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CNCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3033.8	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN(CC(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)C(=O)O	3222.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCCN(CC(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)C(=O)O	3024.4	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCNCC(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)C(=O)O	3270.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCNCC(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)C(=O)O	3075.4	Standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CN(CCCC(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)C	3312.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CN(CCCC(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)C	3092.3	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNCCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3433.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CNCCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3219.6	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3538.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3250.5	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3571.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O	3249.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3720.1	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.9	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN(CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3345.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCN(CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3196.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCNCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3408.3	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCNCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3253.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCC(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	3521.7	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN(CCCC(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	3242.9	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.2	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCN(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCC(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)C	3590.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CNCCCC(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)C	3295.2	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3553.6	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CN(CCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3242.0	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3562.4	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCCN(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3260.8	Standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNCC(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)C	3590.5	Semi standard non polar	33892256
DL-Ornithino-L-alanine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNCC(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)C	3295.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Ornithino-L-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9500000000-ca1c1eafdd0fc30f0c23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Ornithino-L-alanine GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9245000000-f0831365ecdf7ebcd99f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Ornithino-L-alanine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 10V, Positive-QTOF	splash10-00di-1930000000-644dd1e0d4d2bde2a4de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 20V, Positive-QTOF	splash10-00dj-4900000000-6f85ab2a80e1db89627c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 40V, Positive-QTOF	splash10-0002-9300000000-aa8dea306866135b31ee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 10V, Negative-QTOF	splash10-014i-0390000000-581cbfb79c0c303e552a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 20V, Negative-QTOF	splash10-01c0-2940000000-fa08cb5f1464da0d9204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 40V, Negative-QTOF	splash10-00dr-9500000000-726e454681bf0e3ec8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 10V, Negative-QTOF	splash10-014i-0090000000-8c756b05687023ae9346	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 20V, Negative-QTOF	splash10-01b9-1970000000-d084cd8dfcf29d7f573f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 40V, Negative-QTOF	splash10-0006-9000000000-559336ebaac0465ba40f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 10V, Positive-QTOF	splash10-00di-0390000000-99cfe1ac5655d03d67cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 20V, Positive-QTOF	splash10-00di-9400000000-cd6aa02213e409d5f78c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Ornithino-L-alanine 40V, Positive-QTOF	splash10-0079-9100000000-7071eb511aca7b977d52	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000560

KNApSAcK ID

Not Available

Chemspider ID

13508105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18320455

PDB ID

Not Available

ChEBI ID

168570

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for DL-Ornithino-L-alanine (HMDB0029448)

MOL for HMDB0029448 (DL-Ornithino-L-alanine)

3D MOL for HMDB0029448 (DL-Ornithino-L-alanine)

3D SDF for HMDB0029448 (DL-Ornithino-L-alanine)

3D-SDF for HMDB0029448 (DL-Ornithino-L-alanine)

PDB for HMDB0029448 (DL-Ornithino-L-alanine)

3D PDB for HMDB0029448 (DL-Ornithino-L-alanine)

SMILES for HMDB0029448 (DL-Ornithino-L-alanine)

INCHI for HMDB0029448 (DL-Ornithino-L-alanine)

Structure for HMDB0029448 (DL-Ornithino-L-alanine)

3D Structure for HMDB0029448 (DL-Ornithino-L-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra