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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:28:19 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039111

Secondary Accession Numbers

HMDB39111

Metabolite Identification

Common Name

L-Acetopine

Description

L-Acetopine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-Acetopine has been detected, but not quantified in, fats and oils and pulses. This could make L-acetopine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-Acetopine.

Structure

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

HMDB0039111
     RDKit          3D
L-Acetopine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.0020   -2.2111    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.9486    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.1882    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.3132   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    0.0093    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.6830   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1072    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0655    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.9988   -0.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -0.8277   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -0.6844   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.8075   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.3576   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.5138    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    0.3064    1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.4877    2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.8477    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.3198    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.5123    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.0728   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -1.0064    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.5113    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6228   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.0831   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.5093   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    1.8868    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.5754    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.9928   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -1.7632   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.0224   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.1098   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.3621    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv0541 05061310512D          

 16 15  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039111

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NCCCC(NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)

> <INCHI_KEY>
LJNDQMBPIQGDNB-UHFFFAOYSA-N

> <FORMULA>
C8H16N4O4

> <MOLECULAR_WEIGHT>
232.237

> <EXACT_MASS>
232.11715502

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.880080053560214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-5.678244901337418

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.320260000930919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6024070307134997

> <JCHEM_PKA_STRONGEST_BASIC>
12.186528356638402

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
64.78229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039111
     RDKit          3D
L-Acetopine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.0020   -2.2111    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.9486    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.1882    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.3132   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    0.0093    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.6830   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1072    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0655    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.9988   -0.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -0.8277   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -0.6844   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.8075   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.3576   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.5138    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    0.3064    1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.4877    2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.8477    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.3198    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.5123    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.0728   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -1.0064    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.5113    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6228   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.0831   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.5093   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    1.8868    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.5754    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.9928   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -1.7632   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.0224   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.1098   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.3621    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691  -3.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359  -1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.693  -2.104   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       8.359   0.206   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.026  -2.104   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.357  -1.334   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -3.644  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.310   0.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.357  -4.414   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.025  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1   11                                                       
CONECT    4    6   12                                                       
CONECT    5    2    7   12                                                  
CONECT    6    4   13   14                                                  
CONECT    7    5   15   16                                                  
CONECT    8    9   10   11                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3    8                                                       
CONECT   12    4    5                                                       
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0039111
HETATM    1  N1  UNL     1      -4.002  -2.211   0.595  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.017  -0.949   0.420  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.135  -0.188   0.822  1.00  0.00           N  
HETATM    4  N3  UNL     1      -2.911  -0.313  -0.181  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.679   0.009   0.533  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.747   0.683  -0.422  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.562   1.107   0.129  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.406  -0.065   0.683  1.00  0.00           C  
HETATM    9  N4  UNL     1       1.674  -0.999  -0.286  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.354  -0.828  -1.474  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.792  -0.684  -1.574  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.627  -0.808  -0.696  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.307  -0.358  -2.854  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.370   0.514   1.588  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.577   0.306   1.694  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.887   1.488   2.526  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.217  -2.848   0.327  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.532  -0.320   1.770  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.595   0.512   0.212  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.012  -0.073  -1.199  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.234  -1.006   0.756  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.825   0.511   1.481  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.267   1.623  -0.779  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.632   0.083  -1.357  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.179   1.509  -0.707  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.424   1.887   0.878  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.593  -0.575   1.373  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.397  -1.993  -0.099  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.099  -1.763  -2.117  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.829  -0.022  -2.104  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.660  -1.110  -3.452  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.069   1.362   3.517  1.00  0.00           H  
CONECT    1    2    2   17
CONECT    2    3    4
CONECT    3   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   14   27
CONECT    9   10   28
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0039111
     RDKit          3D
L-Acetopine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.0020   -2.2111    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.9486    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.1882    0.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.3132   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    0.0093    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.6830   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1072    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0655    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.9988   -0.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -0.8277   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -0.6844   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.8075   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -0.3576   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.5138    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    0.3064    1.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.4877    2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.8477    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.3198    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.5123    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.0728   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -1.0064    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.5113    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6228   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.0831   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.5093   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    1.8868    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.5754    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.9928   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -1.7632   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.0224   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.1098   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.3621    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₈H₁₆N₄O₄

Average Molecular Weight

232.237

Monoisotopic Molecular Weight

232.11715502

IUPAC Name

5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid

Traditional Name

5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid

CAS Registry Number

18416-86-9

SMILES

NC(=N)NCCCC(NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)

InChI Key

LJNDQMBPIQGDNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
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

Cellular substructure

Extracellular (HMDB: HMDB0039111)
Cytoplasm (HMDB: HMDB0039111)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039111)

Source

Exogenous

Food

Food (HMDB: HMDB0039111)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039111)

Not Available

Nutrient (HMDB: HMDB0039111)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	281 - 282 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	433500 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-5.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	12.19	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	64.78 m³·mol⁻¹	ChemAxon
Polarizability	22.88 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
DarkChem	[M+H]+	154.925	31661259
DarkChem	[M-H]-	149.872	31661259
DeepCCS	[M+H]+	149.759	30932474
DeepCCS	[M-H]-	145.838	30932474
DeepCCS	[M-2H]-	183.559	30932474
DeepCCS	[M+Na]+	159.223	30932474
AllCCS	[M+H]+	150.5	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Acetopine	NC(=N)NCCCC(NCC(O)=O)C(O)=O	3436.1	Standard polar	33892256
L-Acetopine	NC(=N)NCCCC(NCC(O)=O)C(O)=O	2069.4	Standard non polar	33892256
L-Acetopine	NC(=N)NCCCC(NCC(O)=O)C(O)=O	2667.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Acetopine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N)C(=O)O	2453.0	Semi standard non polar	33892256
L-Acetopine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)NCC(=O)O	2447.9	Semi standard non polar	33892256
L-Acetopine,1TMS,isomer #3	C[Si](C)(C)NC(=N)NCCCC(NCC(=O)O)C(=O)O	2623.3	Semi standard non polar	33892256
L-Acetopine,1TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(NCC(=O)O)C(=O)O	2466.4	Semi standard non polar	33892256
L-Acetopine,1TMS,isomer #5	C[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N	2556.2	Semi standard non polar	33892256
L-Acetopine,1TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N)C(=O)O	2527.2	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N)C(=O)O[Si](C)(C)C	2479.0	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #10	C[Si](C)(C)N(C(=N)NCCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C	2684.5	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #11	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N[Si](C)(C)C	2538.7	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #12	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C	2643.8	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #13	C[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2648.2	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #14	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C	2514.3	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #15	C[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2474.6	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #16	C[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)C(=N)N	2557.3	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #2	C[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O	2607.7	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O)[Si](C)(C)C	2502.0	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O	2545.3	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #5	C[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O	2420.3	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #6	C[Si](C)(C)NC(=N)NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C	2602.6	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)NCC(=O)O	2517.6	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #8	C[Si](C)(C)N=C(N)NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C	2400.0	Semi standard non polar	33892256
L-Acetopine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N(CC(=O)O)[Si](C)(C)C	2488.1	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2619.5	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.8	Standard non polar	33892256
L-Acetopine,3TMS,isomer #10	C[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2426.0	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #10	C[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2179.7	Standard non polar	33892256
L-Acetopine,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2471.1	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #11	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2165.1	Standard non polar	33892256
L-Acetopine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)NCC(=O)O	2649.6	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)NCC(=O)O	2313.1	Standard non polar	33892256
L-Acetopine,3TMS,isomer #13	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2507.2	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #13	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2067.5	Standard non polar	33892256
L-Acetopine,3TMS,isomer #14	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2590.6	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #14	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2272.3	Standard non polar	33892256
L-Acetopine,3TMS,isomer #15	C[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2612.2	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #15	C[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2223.0	Standard non polar	33892256
L-Acetopine,3TMS,isomer #16	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2456.7	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #16	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2113.0	Standard non polar	33892256
L-Acetopine,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2492.9	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2212.0	Standard non polar	33892256
L-Acetopine,3TMS,isomer #18	C[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2421.3	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #18	C[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2137.7	Standard non polar	33892256
L-Acetopine,3TMS,isomer #19	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2576.3	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #19	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2237.7	Standard non polar	33892256
L-Acetopine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2486.9	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2120.3	Standard non polar	33892256
L-Acetopine,3TMS,isomer #20	C[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2665.4	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #20	C[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2412.0	Standard non polar	33892256
L-Acetopine,3TMS,isomer #21	C[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2656.2	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #21	C[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2360.9	Standard non polar	33892256
L-Acetopine,3TMS,isomer #22	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C	2562.5	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #22	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C	2201.8	Standard non polar	33892256
L-Acetopine,3TMS,isomer #23	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2559.7	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #23	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2164.1	Standard non polar	33892256
L-Acetopine,3TMS,isomer #24	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2621.1	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #24	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2338.7	Standard non polar	33892256
L-Acetopine,3TMS,isomer #25	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2501.5	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #25	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2228.4	Standard non polar	33892256
L-Acetopine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.1	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2202.0	Standard non polar	33892256
L-Acetopine,3TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2386.7	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2118.6	Standard non polar	33892256
L-Acetopine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2658.6	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2351.8	Standard non polar	33892256
L-Acetopine,3TMS,isomer #6	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2525.7	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #6	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2126.7	Standard non polar	33892256
L-Acetopine,3TMS,isomer #7	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2606.3	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #7	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2325.6	Standard non polar	33892256
L-Acetopine,3TMS,isomer #8	C[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2618.5	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #8	C[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2256.6	Standard non polar	33892256
L-Acetopine,3TMS,isomer #9	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2501.8	Semi standard non polar	33892256
L-Acetopine,3TMS,isomer #9	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2246.7	Standard non polar	33892256
L-Acetopine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2611.3	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2370.4	Standard non polar	33892256
L-Acetopine,4TMS,isomer #10	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2545.8	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #10	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2240.3	Standard non polar	33892256
L-Acetopine,4TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2538.3	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2201.7	Standard non polar	33892256
L-Acetopine,4TMS,isomer #12	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2544.6	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #12	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2161.8	Standard non polar	33892256
L-Acetopine,4TMS,isomer #13	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2579.1	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #13	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2349.7	Standard non polar	33892256
L-Acetopine,4TMS,isomer #14	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2486.9	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #14	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2211.8	Standard non polar	33892256
L-Acetopine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(=O)O	2625.9	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NCC(=O)O	2437.7	Standard non polar	33892256
L-Acetopine,4TMS,isomer #16	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2547.7	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #16	C[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2194.3	Standard non polar	33892256
L-Acetopine,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2625.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2376.1	Standard non polar	33892256
L-Acetopine,4TMS,isomer #18	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2525.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #18	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2153.9	Standard non polar	33892256
L-Acetopine,4TMS,isomer #19	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2541.9	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #19	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N[Si](C)(C)C	2134.9	Standard non polar	33892256
L-Acetopine,4TMS,isomer #2	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2513.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #2	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2127.1	Standard non polar	33892256
L-Acetopine,4TMS,isomer #20	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2580.6	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #20	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2326.0	Standard non polar	33892256
L-Acetopine,4TMS,isomer #21	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2483.7	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #21	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2189.5	Standard non polar	33892256
L-Acetopine,4TMS,isomer #22	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2619.8	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #22	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2384.5	Standard non polar	33892256
L-Acetopine,4TMS,isomer #23	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2597.1	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #23	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2289.2	Standard non polar	33892256
L-Acetopine,4TMS,isomer #24	C[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2642.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #24	C[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2487.4	Standard non polar	33892256
L-Acetopine,4TMS,isomer #25	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2580.6	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #25	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2248.4	Standard non polar	33892256
L-Acetopine,4TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2567.0	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2322.4	Standard non polar	33892256
L-Acetopine,4TMS,isomer #4	C[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2624.0	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #4	C[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2260.8	Standard non polar	33892256
L-Acetopine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2486.6	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2248.1	Standard non polar	33892256
L-Acetopine,4TMS,isomer #6	C[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2404.8	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #6	C[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2154.5	Standard non polar	33892256
L-Acetopine,4TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2416.7	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2153.6	Standard non polar	33892256
L-Acetopine,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2622.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2399.5	Standard non polar	33892256
L-Acetopine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2636.4	Semi standard non polar	33892256
L-Acetopine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2479.4	Standard non polar	33892256
L-Acetopine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2583.9	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2412.8	Standard non polar	33892256
L-Acetopine,5TMS,isomer #10	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2575.5	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #10	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2401.7	Standard non polar	33892256
L-Acetopine,5TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2550.6	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #11	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.2	Standard non polar	33892256
L-Acetopine,5TMS,isomer #12	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.9	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #12	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2362.2	Standard non polar	33892256
L-Acetopine,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2626.3	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2490.6	Standard non polar	33892256
L-Acetopine,5TMS,isomer #14	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2568.5	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #14	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2258.0	Standard non polar	33892256
L-Acetopine,5TMS,isomer #15	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2554.6	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #15	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2234.5	Standard non polar	33892256
L-Acetopine,5TMS,isomer #16	C[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2644.5	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #16	C[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2444.3	Standard non polar	33892256
L-Acetopine,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2605.0	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2470.3	Standard non polar	33892256
L-Acetopine,5TMS,isomer #3	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2524.7	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #3	C[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2237.6	Standard non polar	33892256
L-Acetopine,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2502.8	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2212.6	Standard non polar	33892256
L-Acetopine,5TMS,isomer #5	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2527.6	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #5	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2177.4	Standard non polar	33892256
L-Acetopine,5TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2577.9	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2377.1	Standard non polar	33892256
L-Acetopine,5TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2482.4	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2219.2	Standard non polar	33892256
L-Acetopine,5TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2634.6	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2511.0	Standard non polar	33892256
L-Acetopine,5TMS,isomer #9	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2562.0	Semi standard non polar	33892256
L-Acetopine,5TMS,isomer #9	C[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2275.2	Standard non polar	33892256
L-Acetopine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2631.5	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(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	2525.6	Standard non polar	33892256
L-Acetopine,6TMS,isomer #2	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2530.7	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #2	C[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2291.9	Standard non polar	33892256
L-Acetopine,6TMS,isomer #3	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2536.0	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #3	C[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2405.5	Standard non polar	33892256
L-Acetopine,6TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2543.3	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2283.6	Standard non polar	33892256
L-Acetopine,6TMS,isomer #5	C[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2621.2	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #5	C[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.8	Standard non polar	33892256
L-Acetopine,6TMS,isomer #6	C[Si](C)(C)N=C(N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2616.6	Semi standard non polar	33892256
L-Acetopine,6TMS,isomer #6	C[Si](C)(C)N=C(N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2439.4	Standard non polar	33892256
L-Acetopine,7TMS,isomer #1	C[Si](C)(C)N=C(N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2621.9	Semi standard non polar	33892256
L-Acetopine,7TMS,isomer #1	C[Si](C)(C)N=C(N(CCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2478.3	Standard non polar	33892256
L-Acetopine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCNC(=N)N)C(=O)O	2710.5	Semi standard non polar	33892256
L-Acetopine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N)NCC(=O)O	2716.7	Semi standard non polar	33892256
L-Acetopine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(NCC(=O)O)C(=O)O	2872.4	Semi standard non polar	33892256
L-Acetopine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(NCC(=O)O)C(=O)O	2729.4	Semi standard non polar	33892256
L-Acetopine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N	2767.8	Semi standard non polar	33892256
L-Acetopine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N)C(=O)O	2771.5	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C	2924.5	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=N)NCCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3129.0	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N[Si](C)(C)C(C)(C)C	3045.8	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3125.5	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3139.7	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2968.0	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2930.4	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=N)N	3023.1	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3155.2	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O)[Si](C)(C)C(C)(C)C	2973.3	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O	3021.2	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2920.6	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3157.6	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)NCC(=O)O	2992.8	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2904.4	Semi standard non polar	33892256
L-Acetopine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2970.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2744.6	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.0	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.9	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3151.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2660.8	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(=O)O	3282.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(=O)O	2827.3	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3195.3	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2560.8	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.3	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.5	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3313.7	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2746.2	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.0	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.4	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3191.9	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2767.1	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3086.7	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2653.2	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2718.3	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.3	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CCCNC(=N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.1	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3284.2	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(CCCC(NCC(=O)O)C(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.3	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3285.9	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2844.1	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3217.4	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2652.6	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3242.4	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2608.2	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.6	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2822.1	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.5	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.4	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2755.4	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3038.6	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2633.5	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3293.9	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2861.9	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3208.9	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	2591.8	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3305.5	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2834.3	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.9	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2761.4	Standard non polar	33892256
L-Acetopine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3204.1	Semi standard non polar	33892256
L-Acetopine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2779.2	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3418.3	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3020.0	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.6	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.4	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3352.7	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2811.4	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3399.4	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2764.2	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.5	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.8	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2838.7	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)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)NCC(=O)O	3458.0	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)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)NCC(=O)O	3090.5	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.7	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2852.9	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3467.1	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3024.9	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.8	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2794.2	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3394.0	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2751.9	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3334.8	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2745.8	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.8	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.3	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.9	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.5	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.2	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.2	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.6	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.2	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.8	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.7	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.2	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.1	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.1	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.8	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.1	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2935.1	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3355.4	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2957.4	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.3	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.9	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.4	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2804.9	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3478.7	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3033.5	Standard non polar	33892256
L-Acetopine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3467.4	Semi standard non polar	33892256
L-Acetopine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3115.8	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3614.6	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3215.5	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3621.5	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.2	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3599.1	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.7	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.3	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N(CCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3156.1	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3677.4	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3280.1	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3604.3	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.4	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.0	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2987.1	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.9	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N(CCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.3	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3632.3	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(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	3258.5	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.6	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.9	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.5	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.5	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3535.3	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2944.1	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.7	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.8	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.6	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.6	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3687.8	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3286.2	Standard non polar	33892256
L-Acetopine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3610.2	Semi standard non polar	33892256
L-Acetopine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(NCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Acetopine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9600000000-b351b324c3ce95df3bec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Acetopine GC-MS (2 TMS) - 70eV, Positive	splash10-05i9-9282000000-8a0f6e6870b241353dfd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Acetopine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 10V, Positive-QTOF	splash10-00li-1970000000-4246dd8d9929c5d5261c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 20V, Positive-QTOF	splash10-02br-3910000000-40ca5623577cd22b4a98	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 40V, Positive-QTOF	splash10-03dl-9600000000-7648fca05b40453fc337	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 10V, Negative-QTOF	splash10-0019-2950000000-25d4367e249281d0d8ca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 20V, Negative-QTOF	splash10-059m-4910000000-7a17c90084d6ca61ae72	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 40V, Negative-QTOF	splash10-0006-9100000000-e6cde1744c3a6cb3781b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 10V, Positive-QTOF	splash10-001i-0090000000-52cd84e116b00319412d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 20V, Positive-QTOF	splash10-004i-1920000000-06d1e938c7d1f12b79b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 40V, Positive-QTOF	splash10-03di-9300000000-c078d9b99272a7ce4cd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 10V, Negative-QTOF	splash10-001i-0090000000-ad6ac07e07771b26228e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 20V, Negative-QTOF	splash10-01qi-5980000000-8281c7811ab0fb9f3a61	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Acetopine 40V, Negative-QTOF	splash10-0006-9200000000-24e709983d0ce848e4fd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018620

KNApSAcK ID

Not Available

Chemspider ID

11545330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22675590

PDB ID

Not Available

ChEBI ID

165868

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for L-Acetopine (HMDB0039111)

MOL for HMDB0039111 (L-Acetopine)

3D MOL for HMDB0039111 (L-Acetopine)

3D SDF for HMDB0039111 (L-Acetopine)

3D-SDF for HMDB0039111 (L-Acetopine)

PDB for HMDB0039111 (L-Acetopine)

3D PDB for HMDB0039111 (L-Acetopine)

SMILES for HMDB0039111 (L-Acetopine)

INCHI for HMDB0039111 (L-Acetopine)

Structure for HMDB0039111 (L-Acetopine)

3D Structure for HMDB0039111 (L-Acetopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra