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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:53:55 UTC

Update Date

2021-09-26 23:11:09 UTC

HMDB ID

HMDB0255912

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octopine

Description

5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 very few articles have been published on 5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octopine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octopine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255912
     RDKit          3D
Octopine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6383   -1.7127    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.4193   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.3348    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.6645   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.6106    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.0729    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3221   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.1647    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -0.9473    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.7579   -1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -2.0166    0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0117   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.2238   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.7595   -2.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    0.7076    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.1615    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    1.2834   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -2.0832    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -1.5375    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.4774   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.3955   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.0402    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3229   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.2275    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.3475   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    0.3654    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    1.9421    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5818   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9613   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.0333    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0523   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.9877    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8199    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.3406   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    2.2329   -0.9818 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
  9 10  2  3
  9 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv1533004261505402D          

 17 16  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255912

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(CCCNC(N)=N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)

> <INCHI_KEY>
IMXSCCDUAFEIOE-UHFFFAOYSA-N

> <FORMULA>
C9H18N4O4

> <MOLECULAR_WEIGHT>
246.267

> <EXACT_MASS>
246.132805076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.665549307484333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-5.109541236794499

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3953998769065166

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6758431119640647

> <JCHEM_PKA_STRONGEST_BASIC>
12.150235385792655

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
69.27619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255912
     RDKit          3D
Octopine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6383   -1.7127    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.4193   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.3348    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.6645   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.6106    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.0729    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3221   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.1647    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -0.9473    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.7579   -1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -2.0166    0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0117   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.2238   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.7595   -2.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    0.7076    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.1615    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    1.2834   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -2.0832    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -1.5375    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.4774   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.3955   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.0402    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3229   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.2275    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.3475   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    0.3654    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    1.9421    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5818   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9613   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.0333    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0523   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.9877    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8199    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.3406   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    2.2329   -0.9818 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
  9 10  2  3
  9 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      18.576   7.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      17.242   5.335   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.574   6.105   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.906   6.105   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.240   3.795   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0255912
HETATM    1  C1  UNL     1      -3.638  -1.713   0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.960  -0.419  -0.295  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.583  -0.335   0.185  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.932   0.664  -0.650  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.054   1.611   0.071  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.104   1.073   0.821  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.082   0.322  -0.046  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.222  -0.165   0.696  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.190  -0.947   0.032  1.00  0.00           C  
HETATM   10  N3  UNL     1       4.547  -0.758  -1.189  1.00  0.00           N  
HETATM   11  N4  UNL     1       4.802  -2.017   0.755  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.355   0.012  -1.837  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.521  -1.224  -2.066  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.393   0.760  -2.735  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.796   0.708   0.170  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.619   1.162   1.315  1.00  0.00           O  
HETATM   17  O4  UNL     1      -4.775   1.283  -0.626  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.306  -2.083   1.110  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.728  -1.538   0.233  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.543  -2.477  -0.690  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.995  -0.395  -1.415  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.653   0.040   1.165  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.794   1.323  -1.034  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.719   2.227   0.750  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.353   2.348  -0.682  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.811   0.365   1.634  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.689   1.942   1.244  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.566  -0.582  -0.473  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.453   0.961  -0.861  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.382   0.033   1.712  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.060   0.052  -1.693  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.451  -2.988   0.563  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.558  -1.820   1.428  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.998   0.341  -3.429  1.00  0.00           H  
HETATM   35  H18 UNL     1      -4.689   2.233  -0.982  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   15   21
CONECT    3    4   22
CONECT    4    5   12   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   10   31
CONECT   11   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0255912
     RDKit          3D
Octopine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.6383   -1.7127    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.4193   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.3348    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.6645   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.6106    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.0729    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3221   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.1647    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -0.9473    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.7579   -1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -2.0166    0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0117   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.2238   -2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.7595   -2.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    0.7076    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.1615    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    1.2834   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -2.0832    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284   -1.5375    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.4774   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.3955   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.0402    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3229   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.2275    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.3475   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    0.3654    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    1.9421    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5818   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9613   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.0333    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0523   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.9877    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.8199    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.3406   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    2.2329   -0.9818 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
  9 10  2  3
  9 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-2-[(1-carboxyethyl)amino]pentanoate	Generator

Chemical Formula

C₉H₁₈N₄O₄

Average Molecular Weight

246.267

Monoisotopic Molecular Weight

246.132805076

IUPAC Name

5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid

Traditional Name

5-carbamimidamido-2-[(1-carboxyethyl)amino]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(CCCNC(N)=N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)

InChI Key

IMXSCCDUAFEIOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Guanidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-2	ALOGPS
logP	-5.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	12.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	24.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	147.198	30932474
DeepCCS	[M-H]-	144.424	30932474
DeepCCS	[M-2H]-	180.431	30932474
DeepCCS	[M+Na]+	155.969	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.5	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	156.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octopine	CC(NC(CCCNC(N)=N)C(O)=O)C(O)=O	3611.5	Standard polar	33892256
Octopine	CC(NC(CCCNC(N)=N)C(O)=O)C(O)=O	2067.7	Standard non polar	33892256
Octopine	CC(NC(CCCNC(N)=N)C(O)=O)C(O)=O	2652.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octopine,3TMS,isomer #1	CC(NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2567.4	Semi standard non polar	33892256
Octopine,3TMS,isomer #1	CC(NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2231.3	Standard non polar	33892256
Octopine,3TMS,isomer #1	CC(NC(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3931.9	Standard polar	33892256
Octopine,3TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2420.3	Semi standard non polar	33892256
Octopine,3TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2162.4	Standard non polar	33892256
Octopine,3TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4165.0	Standard polar	33892256
Octopine,3TMS,isomer #11	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2427.6	Semi standard non polar	33892256
Octopine,3TMS,isomer #11	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2150.8	Standard non polar	33892256
Octopine,3TMS,isomer #11	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	4124.0	Standard polar	33892256
Octopine,3TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2594.1	Semi standard non polar	33892256
Octopine,3TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2247.9	Standard non polar	33892256
Octopine,3TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4005.4	Standard polar	33892256
Octopine,3TMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2564.6	Semi standard non polar	33892256
Octopine,3TMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2292.6	Standard non polar	33892256
Octopine,3TMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3903.4	Standard polar	33892256
Octopine,3TMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2480.1	Semi standard non polar	33892256
Octopine,3TMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2120.0	Standard non polar	33892256
Octopine,3TMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3960.9	Standard polar	33892256
Octopine,3TMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2614.9	Semi standard non polar	33892256
Octopine,3TMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2334.9	Standard non polar	33892256
Octopine,3TMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3805.2	Standard polar	33892256
Octopine,3TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2496.8	Semi standard non polar	33892256
Octopine,3TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2229.7	Standard non polar	33892256
Octopine,3TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4111.7	Standard polar	33892256
Octopine,3TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2424.2	Semi standard non polar	33892256
Octopine,3TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2182.7	Standard non polar	33892256
Octopine,3TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4137.5	Standard polar	33892256
Octopine,3TMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2443.8	Semi standard non polar	33892256
Octopine,3TMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2159.8	Standard non polar	33892256
Octopine,3TMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	4090.7	Standard polar	33892256
Octopine,3TMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2624.5	Semi standard non polar	33892256
Octopine,3TMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2326.7	Standard non polar	33892256
Octopine,3TMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4001.4	Standard polar	33892256
Octopine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2451.3	Semi standard non polar	33892256
Octopine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2129.1	Standard non polar	33892256
Octopine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4217.4	Standard polar	33892256
Octopine,3TMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2559.0	Semi standard non polar	33892256
Octopine,3TMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2160.9	Standard non polar	33892256
Octopine,3TMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4048.9	Standard polar	33892256
Octopine,3TMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2665.3	Semi standard non polar	33892256
Octopine,3TMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2360.7	Standard non polar	33892256
Octopine,3TMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3916.8	Standard polar	33892256
Octopine,3TMS,isomer #22	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2543.3	Semi standard non polar	33892256
Octopine,3TMS,isomer #22	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2216.0	Standard non polar	33892256
Octopine,3TMS,isomer #22	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	3970.5	Standard polar	33892256
Octopine,3TMS,isomer #23	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2642.2	Semi standard non polar	33892256
Octopine,3TMS,isomer #23	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2406.4	Standard non polar	33892256
Octopine,3TMS,isomer #23	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	3996.1	Standard polar	33892256
Octopine,3TMS,isomer #24	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2561.1	Semi standard non polar	33892256
Octopine,3TMS,isomer #24	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2267.1	Standard non polar	33892256
Octopine,3TMS,isomer #24	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	3939.2	Standard polar	33892256
Octopine,3TMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2514.6	Semi standard non polar	33892256
Octopine,3TMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2227.2	Standard non polar	33892256
Octopine,3TMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4165.4	Standard polar	33892256
Octopine,3TMS,isomer #3	CC(NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2419.7	Semi standard non polar	33892256
Octopine,3TMS,isomer #3	CC(NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2202.9	Standard non polar	33892256
Octopine,3TMS,isomer #3	CC(NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4058.8	Standard polar	33892256
Octopine,3TMS,isomer #4	CC(NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2336.1	Semi standard non polar	33892256
Octopine,3TMS,isomer #4	CC(NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2126.2	Standard non polar	33892256
Octopine,3TMS,isomer #4	CC(NC(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4089.2	Standard polar	33892256
Octopine,3TMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2590.0	Semi standard non polar	33892256
Octopine,3TMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2244.6	Standard non polar	33892256
Octopine,3TMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4053.0	Standard polar	33892256
Octopine,3TMS,isomer #6	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2552.4	Semi standard non polar	33892256
Octopine,3TMS,isomer #6	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2296.1	Standard non polar	33892256
Octopine,3TMS,isomer #6	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3939.8	Standard polar	33892256
Octopine,3TMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2479.6	Semi standard non polar	33892256
Octopine,3TMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2109.7	Standard non polar	33892256
Octopine,3TMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3999.5	Standard polar	33892256
Octopine,3TMS,isomer #8	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2600.2	Semi standard non polar	33892256
Octopine,3TMS,isomer #8	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2337.0	Standard non polar	33892256
Octopine,3TMS,isomer #8	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3847.7	Standard polar	33892256
Octopine,3TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2492.5	Semi standard non polar	33892256
Octopine,3TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2226.3	Standard non polar	33892256
Octopine,3TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4139.6	Standard polar	33892256
Octopine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2591.9	Semi standard non polar	33892256
Octopine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2283.1	Standard non polar	33892256
Octopine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3627.3	Standard polar	33892256
Octopine,4TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2618.0	Semi standard non polar	33892256
Octopine,4TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2402.8	Standard non polar	33892256
Octopine,4TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3583.6	Standard polar	33892256
Octopine,4TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2483.3	Semi standard non polar	33892256
Octopine,4TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2200.3	Standard non polar	33892256
Octopine,4TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3536.6	Standard polar	33892256
Octopine,4TMS,isomer #12	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2593.4	Semi standard non polar	33892256
Octopine,4TMS,isomer #12	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2469.8	Standard non polar	33892256
Octopine,4TMS,isomer #12	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3541.0	Standard polar	33892256
Octopine,4TMS,isomer #13	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2507.8	Semi standard non polar	33892256
Octopine,4TMS,isomer #13	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2241.3	Standard non polar	33892256
Octopine,4TMS,isomer #13	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3522.0	Standard polar	33892256
Octopine,4TMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2492.3	Semi standard non polar	33892256
Octopine,4TMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2225.7	Standard non polar	33892256
Octopine,4TMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3964.2	Standard polar	33892256
Octopine,4TMS,isomer #15	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2584.6	Semi standard non polar	33892256
Octopine,4TMS,isomer #15	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2360.7	Standard non polar	33892256
Octopine,4TMS,isomer #15	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3614.7	Standard polar	33892256
Octopine,4TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2530.3	Semi standard non polar	33892256
Octopine,4TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2183.9	Standard non polar	33892256
Octopine,4TMS,isomer #16	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3677.3	Standard polar	33892256
Octopine,4TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2620.8	Semi standard non polar	33892256
Octopine,4TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2403.5	Standard non polar	33892256
Octopine,4TMS,isomer #17	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3541.6	Standard polar	33892256
Octopine,4TMS,isomer #18	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2497.0	Semi standard non polar	33892256
Octopine,4TMS,isomer #18	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2217.6	Standard non polar	33892256
Octopine,4TMS,isomer #18	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3497.8	Standard polar	33892256
Octopine,4TMS,isomer #19	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2602.1	Semi standard non polar	33892256
Octopine,4TMS,isomer #19	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2462.7	Standard non polar	33892256
Octopine,4TMS,isomer #19	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3505.9	Standard polar	33892256
Octopine,4TMS,isomer #2	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2521.2	Semi standard non polar	33892256
Octopine,4TMS,isomer #2	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2340.0	Standard non polar	33892256
Octopine,4TMS,isomer #2	CC(NC(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3481.2	Standard polar	33892256
Octopine,4TMS,isomer #20	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2513.8	Semi standard non polar	33892256
Octopine,4TMS,isomer #20	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2251.7	Standard non polar	33892256
Octopine,4TMS,isomer #20	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3478.4	Standard polar	33892256
Octopine,4TMS,isomer #21	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2495.9	Semi standard non polar	33892256
Octopine,4TMS,isomer #21	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2241.5	Standard non polar	33892256
Octopine,4TMS,isomer #21	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3938.4	Standard polar	33892256
Octopine,4TMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2585.5	Semi standard non polar	33892256
Octopine,4TMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2275.5	Standard non polar	33892256
Octopine,4TMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3619.6	Standard polar	33892256
Octopine,4TMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2660.5	Semi standard non polar	33892256
Octopine,4TMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2500.9	Standard non polar	33892256
Octopine,4TMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3636.4	Standard polar	33892256
Octopine,4TMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2611.9	Semi standard non polar	33892256
Octopine,4TMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2302.5	Standard non polar	33892256
Octopine,4TMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3602.6	Standard polar	33892256
Octopine,4TMS,isomer #25	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2604.0	Semi standard non polar	33892256
Octopine,4TMS,isomer #25	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2409.9	Standard non polar	33892256
Octopine,4TMS,isomer #25	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	3461.8	Standard polar	33892256
Octopine,4TMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2455.1	Semi standard non polar	33892256
Octopine,4TMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2158.3	Standard non polar	33892256
Octopine,4TMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3564.3	Standard polar	33892256
Octopine,4TMS,isomer #4	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.6	Semi standard non polar	33892256
Octopine,4TMS,isomer #4	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2383.1	Standard non polar	33892256
Octopine,4TMS,isomer #4	CC(NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3414.9	Standard polar	33892256
Octopine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2485.9	Semi standard non polar	33892256
Octopine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2272.1	Standard non polar	33892256
Octopine,4TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3902.6	Standard polar	33892256
Octopine,4TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2400.8	Semi standard non polar	33892256
Octopine,4TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2183.2	Standard non polar	33892256
Octopine,4TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3966.5	Standard polar	33892256
Octopine,4TMS,isomer #7	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2377.2	Semi standard non polar	33892256
Octopine,4TMS,isomer #7	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2180.9	Standard non polar	33892256
Octopine,4TMS,isomer #7	CC(NC(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3885.4	Standard polar	33892256
Octopine,4TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2570.8	Semi standard non polar	33892256
Octopine,4TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2356.7	Standard non polar	33892256
Octopine,4TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3653.4	Standard polar	33892256
Octopine,4TMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2521.6	Semi standard non polar	33892256
Octopine,4TMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2169.0	Standard non polar	33892256
Octopine,4TMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3723.2	Standard polar	33892256
Octopine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2586.6	Semi standard non polar	33892256
Octopine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2410.6	Standard non polar	33892256
Octopine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3281.4	Standard polar	33892256
Octopine,5TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2561.1	Semi standard non polar	33892256
Octopine,5TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2298.1	Standard non polar	33892256
Octopine,5TMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3310.0	Standard polar	33892256
Octopine,5TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2543.7	Semi standard non polar	33892256
Octopine,5TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2407.0	Standard non polar	33892256
Octopine,5TMS,isomer #11	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3075.0	Standard polar	33892256
Octopine,5TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2552.7	Semi standard non polar	33892256
Octopine,5TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2298.8	Standard non polar	33892256
Octopine,5TMS,isomer #12	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3268.5	Standard polar	33892256
Octopine,5TMS,isomer #13	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2644.5	Semi standard non polar	33892256
Octopine,5TMS,isomer #13	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2527.6	Standard non polar	33892256
Octopine,5TMS,isomer #13	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3301.2	Standard polar	33892256
Octopine,5TMS,isomer #14	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2562.6	Semi standard non polar	33892256
Octopine,5TMS,isomer #14	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2310.7	Standard non polar	33892256
Octopine,5TMS,isomer #14	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3266.3	Standard polar	33892256
Octopine,5TMS,isomer #15	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2554.9	Semi standard non polar	33892256
Octopine,5TMS,isomer #15	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2418.5	Standard non polar	33892256
Octopine,5TMS,isomer #15	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3033.1	Standard polar	33892256
Octopine,5TMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2656.1	Semi standard non polar	33892256
Octopine,5TMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2475.2	Standard non polar	33892256
Octopine,5TMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3185.7	Standard polar	33892256
Octopine,5TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2521.3	Semi standard non polar	33892256
Octopine,5TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.9	Standard non polar	33892256
Octopine,5TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3353.1	Standard polar	33892256
Octopine,5TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2593.2	Semi standard non polar	33892256
Octopine,5TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.3	Standard non polar	33892256
Octopine,5TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3236.9	Standard polar	33892256
Octopine,5TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.1	Semi standard non polar	33892256
Octopine,5TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2249.2	Standard non polar	33892256
Octopine,5TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3125.1	Standard polar	33892256
Octopine,5TMS,isomer #5	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.1	Semi standard non polar	33892256
Octopine,5TMS,isomer #5	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2491.6	Standard non polar	33892256
Octopine,5TMS,isomer #5	CC(NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3122.9	Standard polar	33892256
Octopine,5TMS,isomer #6	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2488.3	Semi standard non polar	33892256
Octopine,5TMS,isomer #6	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2275.2	Standard non polar	33892256
Octopine,5TMS,isomer #6	CC(NC(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3129.3	Standard polar	33892256
Octopine,5TMS,isomer #7	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2486.5	Semi standard non polar	33892256
Octopine,5TMS,isomer #7	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2266.1	Standard non polar	33892256
Octopine,5TMS,isomer #7	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3799.3	Standard polar	33892256
Octopine,5TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2547.4	Semi standard non polar	33892256
Octopine,5TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2282.5	Standard non polar	33892256
Octopine,5TMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3310.4	Standard polar	33892256
Octopine,5TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2632.1	Semi standard non polar	33892256
Octopine,5TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2526.6	Standard non polar	33892256
Octopine,5TMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3342.8	Standard polar	33892256
Octopine,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2554.7	Semi standard non polar	33892256
Octopine,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.8	Standard non polar	33892256
Octopine,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2973.4	Standard polar	33892256
Octopine,6TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2654.5	Semi standard non polar	33892256
Octopine,6TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2563.8	Standard non polar	33892256
Octopine,6TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2980.0	Standard polar	33892256
Octopine,6TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2551.0	Semi standard non polar	33892256
Octopine,6TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2346.2	Standard non polar	33892256
Octopine,6TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(CCCNC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2968.5	Standard polar	33892256
Octopine,6TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2509.5	Semi standard non polar	33892256
Octopine,6TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.5	Standard non polar	33892256
Octopine,6TMS,isomer #4	CC(NC(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2703.8	Standard polar	33892256
Octopine,6TMS,isomer #5	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2630.4	Semi standard non polar	33892256
Octopine,6TMS,isomer #5	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2487.7	Standard non polar	33892256
Octopine,6TMS,isomer #5	CC(C(=O)O)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2904.8	Standard polar	33892256
Octopine,6TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2630.5	Semi standard non polar	33892256
Octopine,6TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2501.6	Standard non polar	33892256
Octopine,6TMS,isomer #6	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2854.9	Standard polar	33892256
Octopine,7TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2633.2	Semi standard non polar	33892256
Octopine,7TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2539.1	Standard non polar	33892256
Octopine,7TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(CCCN(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2653.1	Standard polar	33892256
Octopine,3TBDMS,isomer #1	CC(NC(CCCNC(=N)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	3252.1	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #1	CC(NC(CCCNC(=N)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	2751.8	Standard non polar	33892256
Octopine,3TBDMS,isomer #1	CC(NC(CCCNC(=N)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	3753.1	Standard polar	33892256
Octopine,3TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=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	3082.5	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=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	2696.0	Standard non polar	33892256
Octopine,3TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(N)=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	4156.8	Standard polar	33892256
Octopine,3TBDMS,isomer #11	CC(NC(CCCN(C(N)=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)C(=O)O	3112.3	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #11	CC(NC(CCCN(C(N)=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)C(=O)O	2686.6	Standard non polar	33892256
Octopine,3TBDMS,isomer #11	CC(NC(CCCN(C(N)=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)C(=O)O	4115.7	Standard polar	33892256
Octopine,3TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2761.4	Standard non polar	33892256
Octopine,3TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3846.5	Standard polar	33892256
Octopine,3TBDMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3259.8	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2824.3	Standard non polar	33892256
Octopine,3TBDMS,isomer #13	CC(NC(CCCN(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3778.4	Standard polar	33892256
Octopine,3TBDMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3167.7	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2616.8	Standard non polar	33892256
Octopine,3TBDMS,isomer #14	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3760.0	Standard polar	33892256
Octopine,3TBDMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3252.1	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2848.9	Standard non polar	33892256
Octopine,3TBDMS,isomer #15	CC(NC(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3731.2	Standard polar	33892256
Octopine,3TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3187.6	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2790.9	Standard non polar	33892256
Octopine,3TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4093.4	Standard polar	33892256
Octopine,3TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3087.3	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2703.6	Standard non polar	33892256
Octopine,3TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4131.2	Standard polar	33892256
Octopine,3TBDMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3126.5	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2692.9	Standard non polar	33892256
Octopine,3TBDMS,isomer #18	CC(NC(CCCN(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4090.5	Standard polar	33892256
Octopine,3TBDMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)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	3302.2	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)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	2826.5	Standard non polar	33892256
Octopine,3TBDMS,isomer #19	CC(C(=O)O)N(C(CCCN(C(=N)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	3874.2	Standard polar	33892256
Octopine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.1	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.7	Standard non polar	33892256
Octopine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4149.5	Standard polar	33892256
Octopine,3TBDMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3232.8	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2638.1	Standard non polar	33892256
Octopine,3TBDMS,isomer #20	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3858.8	Standard polar	33892256
Octopine,3TBDMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)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	3284.0	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)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	2845.6	Standard non polar	33892256
Octopine,3TBDMS,isomer #21	CC(C(=O)O)N(C(CCCNC(=N)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	3823.9	Standard polar	33892256
Octopine,3TBDMS,isomer #22	CC(NC(CCCN(C(=N[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)C(=O)O	3193.7	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #22	CC(NC(CCCN(C(=N[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)C(=O)O	2694.1	Standard non polar	33892256
Octopine,3TBDMS,isomer #22	CC(NC(CCCN(C(=N[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)C(=O)O	3774.2	Standard polar	33892256
Octopine,3TBDMS,isomer #23	CC(NC(CCCN(C(=N)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)C(=O)O	3272.6	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #23	CC(NC(CCCN(C(=N)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)C(=O)O	2941.0	Standard non polar	33892256
Octopine,3TBDMS,isomer #23	CC(NC(CCCN(C(=N)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)C(=O)O	3825.6	Standard polar	33892256
Octopine,3TBDMS,isomer #24	CC(NC(CCCNC(=N[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)C(=O)O	3214.9	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #24	CC(NC(CCCNC(=N[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)C(=O)O	2752.0	Standard non polar	33892256
Octopine,3TBDMS,isomer #24	CC(NC(CCCNC(=N[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)C(=O)O	3754.0	Standard polar	33892256
Octopine,3TBDMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=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	3180.2	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=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	2720.8	Standard non polar	33892256
Octopine,3TBDMS,isomer #25	CC(C(=O)O)N(C(CCCN(C(N)=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	4157.9	Standard polar	33892256
Octopine,3TBDMS,isomer #3	CC(NC(CCCN(C(=N)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	3077.0	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #3	CC(NC(CCCN(C(=N)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	2769.3	Standard non polar	33892256
Octopine,3TBDMS,isomer #3	CC(NC(CCCN(C(=N)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	4033.7	Standard polar	33892256
Octopine,3TBDMS,isomer #4	CC(NC(CCCNC(N)=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	3000.2	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #4	CC(NC(CCCNC(N)=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	2666.9	Standard non polar	33892256
Octopine,3TBDMS,isomer #4	CC(NC(CCCNC(N)=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	4072.9	Standard polar	33892256
Octopine,3TBDMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)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	3272.9	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)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	2763.9	Standard non polar	33892256
Octopine,3TBDMS,isomer #5	CC(C(=O)O)N(C(CCCNC(=N)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	3883.1	Standard polar	33892256
Octopine,3TBDMS,isomer #6	CC(NC(CCCN(C(=N)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)C(=O)O	3243.6	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #6	CC(NC(CCCN(C(=N)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)C(=O)O	2829.1	Standard non polar	33892256
Octopine,3TBDMS,isomer #6	CC(NC(CCCN(C(=N)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)C(=O)O	3806.6	Standard polar	33892256
Octopine,3TBDMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3154.9	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2610.0	Standard non polar	33892256
Octopine,3TBDMS,isomer #7	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3793.2	Standard polar	33892256
Octopine,3TBDMS,isomer #8	CC(NC(CCCNC(=N)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)C(=O)O	3237.1	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #8	CC(NC(CCCNC(=N)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)C(=O)O	2853.5	Standard non polar	33892256
Octopine,3TBDMS,isomer #8	CC(NC(CCCNC(=N)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)C(=O)O	3761.9	Standard polar	33892256
Octopine,3TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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	3183.5	Semi standard non polar	33892256
Octopine,3TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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	2790.7	Standard non polar	33892256
Octopine,3TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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	4116.9	Standard polar	33892256
Octopine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	3425.6	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	2969.1	Standard non polar	33892256
Octopine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	3615.8	Standard polar	33892256
Octopine,4TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3460.7	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3061.5	Standard non polar	33892256
Octopine,4TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3635.2	Standard polar	33892256
Octopine,4TBDMS,isomer #11	CC(NC(CCCN(C(=N[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)C(=O)O	3306.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #11	CC(NC(CCCN(C(=N[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)C(=O)O	2858.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #11	CC(NC(CCCN(C(=N[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)C(=O)O	3547.9	Standard polar	33892256
Octopine,4TBDMS,isomer #12	CC(NC(CCCN(C(=N)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)C(=O)O	3431.3	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #12	CC(NC(CCCN(C(=N)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)C(=O)O	3129.1	Standard non polar	33892256
Octopine,4TBDMS,isomer #12	CC(NC(CCCN(C(=N)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)C(=O)O	3591.2	Standard polar	33892256
Octopine,4TBDMS,isomer #13	CC(NC(CCCNC(=N[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)C(=O)O	3338.8	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #13	CC(NC(CCCNC(=N[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)C(=O)O	2910.5	Standard non polar	33892256
Octopine,4TBDMS,isomer #13	CC(NC(CCCNC(=N[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)C(=O)O	3533.9	Standard polar	33892256
Octopine,4TBDMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	3387.6	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	2901.2	Standard non polar	33892256
Octopine,4TBDMS,isomer #14	CC(C(=O)O)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	4054.7	Standard polar	33892256
Octopine,4TBDMS,isomer #15	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3461.5	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #15	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3035.3	Standard non polar	33892256
Octopine,4TBDMS,isomer #15	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3645.7	Standard polar	33892256
Octopine,4TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3383.0	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2826.9	Standard non polar	33892256
Octopine,4TBDMS,isomer #16	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3630.5	Standard polar	33892256
Octopine,4TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	3459.6	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	3055.2	Standard non polar	33892256
Octopine,4TBDMS,isomer #17	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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	3605.3	Standard polar	33892256
Octopine,4TBDMS,isomer #18	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3321.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #18	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	2861.8	Standard non polar	33892256
Octopine,4TBDMS,isomer #18	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3522.1	Standard polar	33892256
Octopine,4TBDMS,isomer #19	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3443.2	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #19	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3125.3	Standard non polar	33892256
Octopine,4TBDMS,isomer #19	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3562.7	Standard polar	33892256
Octopine,4TBDMS,isomer #2	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3371.0	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #2	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3021.3	Standard non polar	33892256
Octopine,4TBDMS,isomer #2	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3535.5	Standard polar	33892256
Octopine,4TBDMS,isomer #20	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3351.1	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #20	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	2909.5	Standard non polar	33892256
Octopine,4TBDMS,isomer #20	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3503.9	Standard polar	33892256
Octopine,4TBDMS,isomer #21	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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	3382.5	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #21	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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	2903.0	Standard non polar	33892256
Octopine,4TBDMS,isomer #21	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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	4031.7	Standard polar	33892256
Octopine,4TBDMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[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	3433.2	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[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	2882.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #22	CC(C(=O)O)N(C(CCCN(C(=N[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	3626.6	Standard polar	33892256
Octopine,4TBDMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)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	3499.6	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)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	3128.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #23	CC(C(=O)O)N(C(CCCN(C(=N)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	3676.7	Standard polar	33892256
Octopine,4TBDMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[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	3444.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[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	2923.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #24	CC(C(=O)O)N(C(CCCNC(=N[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	3608.9	Standard polar	33892256
Octopine,4TBDMS,isomer #25	CC(NC(CCCN(C(=N[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)C(=O)O	3426.8	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #25	CC(NC(CCCN(C(=N[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)C(=O)O	3053.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #25	CC(NC(CCCN(C(=N[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)C(=O)O	3489.7	Standard polar	33892256
Octopine,4TBDMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3298.2	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)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	2802.9	Standard non polar	33892256
Octopine,4TBDMS,isomer #3	CC(NC(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3530.9	Standard polar	33892256
Octopine,4TBDMS,isomer #4	CC(NC(CCCNC(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3374.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #4	CC(NC(CCCNC(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3044.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #4	CC(NC(CCCNC(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3500.5	Standard polar	33892256
Octopine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3341.0	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3000.0	Standard non polar	33892256
Octopine,4TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3962.8	Standard polar	33892256
Octopine,4TBDMS,isomer #6	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=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	3232.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #6	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=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	2876.1	Standard non polar	33892256
Octopine,4TBDMS,isomer #6	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(N)=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	4012.5	Standard polar	33892256
Octopine,4TBDMS,isomer #7	CC(NC(CCCN(C(N)=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)C(=O)O[Si](C)(C)C(C)(C)C	3261.8	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #7	CC(NC(CCCN(C(N)=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)C(=O)O[Si](C)(C)C(C)(C)C	2865.6	Standard non polar	33892256
Octopine,4TBDMS,isomer #7	CC(NC(CCCN(C(N)=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)C(=O)O[Si](C)(C)C(C)(C)C	3969.8	Standard polar	33892256
Octopine,4TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3463.4	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3039.2	Standard non polar	33892256
Octopine,4TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3672.8	Standard polar	33892256
Octopine,4TBDMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3384.2	Semi standard non polar	33892256
Octopine,4TBDMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	2823.7	Standard non polar	33892256
Octopine,4TBDMS,isomer #9	CC(C(=O)O)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3658.1	Standard polar	33892256
Octopine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3621.7	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3252.6	Standard non polar	33892256
Octopine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3493.6	Standard polar	33892256
Octopine,5TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[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)[Si](C)(C)C(C)(C)C	3607.3	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[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)[Si](C)(C)C(C)(C)C	3118.0	Standard non polar	33892256
Octopine,5TBDMS,isomer #10	CC(C(=O)O)N(C(CCCNC(=N[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)[Si](C)(C)C(C)(C)C	3461.2	Standard polar	33892256
Octopine,5TBDMS,isomer #11	CC(NC(CCCN(C(=N[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[Si](C)(C)C(C)(C)C)C(=O)O	3582.9	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #11	CC(NC(CCCN(C(=N[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[Si](C)(C)C(C)(C)C)C(=O)O	3229.0	Standard non polar	33892256
Octopine,5TBDMS,isomer #11	CC(NC(CCCN(C(=N[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[Si](C)(C)C(C)(C)C)C(=O)O	3317.9	Standard polar	33892256
Octopine,5TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N[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	3596.8	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N[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	3074.4	Standard non polar	33892256
Octopine,5TBDMS,isomer #12	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N[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	3458.4	Standard polar	33892256
Octopine,5TBDMS,isomer #13	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3693.4	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #13	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3335.2	Standard non polar	33892256
Octopine,5TBDMS,isomer #13	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(=N)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	3459.1	Standard polar	33892256
Octopine,5TBDMS,isomer #14	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[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	3606.5	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #14	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[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	3111.7	Standard non polar	33892256
Octopine,5TBDMS,isomer #14	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[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	3420.8	Standard polar	33892256
Octopine,5TBDMS,isomer #15	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3602.7	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #15	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3226.0	Standard non polar	33892256
Octopine,5TBDMS,isomer #15	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3283.2	Standard polar	33892256
Octopine,5TBDMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3690.0	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3246.7	Standard non polar	33892256
Octopine,5TBDMS,isomer #16	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3408.3	Standard polar	33892256
Octopine,5TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3512.6	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3025.8	Standard non polar	33892256
Octopine,5TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N[Si](C)(C)C(C)(C)C)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	3500.5	Standard polar	33892256
Octopine,5TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3603.6	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3270.3	Standard non polar	33892256
Octopine,5TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCNC(=N)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)[Si](C)(C)C(C)(C)C	3449.5	Standard polar	33892256
Octopine,5TBDMS,isomer #4	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3448.2	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #4	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3045.4	Standard non polar	33892256
Octopine,5TBDMS,isomer #4	CC(NC(CCCN(C(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3356.8	Standard polar	33892256
Octopine,5TBDMS,isomer #5	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3601.7	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #5	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3311.2	Standard non polar	33892256
Octopine,5TBDMS,isomer #5	CC(NC(CCCN(C(=N)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)C(=O)O[Si](C)(C)C(C)(C)C	3352.8	Standard polar	33892256
Octopine,5TBDMS,isomer #6	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3461.9	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #6	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3092.0	Standard non polar	33892256
Octopine,5TBDMS,isomer #6	CC(NC(CCCNC(=N[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)C(=O)O[Si](C)(C)C(C)(C)C	3323.0	Standard polar	33892256
Octopine,5TBDMS,isomer #7	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	3547.3	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #7	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	3091.1	Standard non polar	33892256
Octopine,5TBDMS,isomer #7	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN(C(N)=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)[Si](C)(C)C(C)(C)C	3985.5	Standard polar	33892256
Octopine,5TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3595.5	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3080.5	Standard non polar	33892256
Octopine,5TBDMS,isomer #8	CC(C(=O)O)N(C(CCCN(C(=N[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)[Si](C)(C)C(C)(C)C	3493.8	Standard polar	33892256
Octopine,5TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3692.2	Semi standard non polar	33892256
Octopine,5TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3344.3	Standard non polar	33892256
Octopine,5TBDMS,isomer #9	CC(C(=O)O)N(C(CCCN(C(=N)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)[Si](C)(C)C(C)(C)C	3498.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9830000000-5f8aef6a5b869706eeb7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octopine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

427

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Octopine (HMDB0255912)

MOL for HMDB0255912 (Octopine)

3D MOL for HMDB0255912 (Octopine)

3D SDF for HMDB0255912 (Octopine)

3D-SDF for HMDB0255912 (Octopine)

PDB for HMDB0255912 (Octopine)

3D PDB for HMDB0255912 (Octopine)

SMILES for HMDB0255912 (Octopine)

INCHI for HMDB0255912 (Octopine)

Structure for HMDB0255912 (Octopine)

3D Structure for HMDB0255912 (Octopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra