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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:33:12 UTC

Update Date

2021-09-26 23:09:31 UTC

HMDB ID

HMDB0255025

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid

Description

nicotianamine 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). nicotianamine is a very strong basic compound (based on its pKa). Biochemically, it is synthesized by the enzyme nicotianamine synthase, which uses three molecules of S-adenosylmethionine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0255025
     RDKit          3D
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic...
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5522    1.1150    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.2996    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.0718    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.0469   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3324   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.4608   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.8988    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9698    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.2719   -0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -0.8803   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.1254    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.9368   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.0588    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.9190    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.2876    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -2.8930   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -3.7398   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -3.3441   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    2.0983   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3862   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.5693   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.8092    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.1209    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.8772    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5215   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.7513    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.4819    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.5865   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -2.1257   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.8970   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.0945    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.6266    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.5616    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.0234    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9173   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.5997   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.5440    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.1414    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.2367   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.1410    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -4.0467   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    3.4339   -1.0687 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 12  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  0
 21 42  1  0
M  END


  Mrv1652305062021452D          

 21 21  0  0  0  0            999 V2000
    4.7672   -0.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -2.2053    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255025

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
KRGPXXHMOXVMMM-UHFFFAOYSA-N

> <FORMULA>
C12H21N3O6

> <MOLECULAR_WEIGHT>
303.315

> <EXACT_MASS>
303.143035408

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.517271677417938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-9.265535685889175

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6418677603594576

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0490559229707275

> <JCHEM_PKA_STRONGEST_BASIC>
10.274833427540301

> <JCHEM_POLAR_SURFACE_AREA>
153.19

> <JCHEM_REFRACTIVITY>
70.77920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotianamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255025
     RDKit          3D
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic...
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5522    1.1150    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.2996    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.0718    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.0469   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3324   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.4608   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.8988    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9698    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.2719   -0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -0.8803   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.1254    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.9368   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.0588    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.9190    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.2876    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -2.8930   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -3.7398   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -3.3441   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    2.0983   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3862   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.5693   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.8092    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.1209    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.8772    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5215   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.7513    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.4819    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.5865   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -2.1257   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.8970   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.0945    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.6266    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.5616    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.0234    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9173   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.5997   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.5440    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.1414    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.2367   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.1410    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -4.0467   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    3.4339   -1.0687 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 12  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  N   UNK     0       8.899  -0.267   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.899  -1.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.565  -2.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.231  -1.807   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.898  -2.577   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.564  -1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.230  -2.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.897  -1.807   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.437  -2.577   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.836  -4.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.323  -3.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.925  -2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.695  -0.844   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.235  -0.844   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.925   0.489   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.564  -0.267   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.230   0.503   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.898   0.503   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.233  -2.577   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.566  -1.807   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.233  -4.117   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    9   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0255025
HETATM    1  N1  UNL     1      -5.552   1.115   0.494  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.102   1.300   0.268  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.506  -0.072   0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.002  -0.047  -0.093  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.441  -1.332  -0.217  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.051  -1.461  -0.449  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.692  -0.899   0.770  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.176  -0.970   0.643  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.756  -0.272  -0.459  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.130  -0.880  -0.666  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.639   0.125   0.336  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.478   0.937  -0.246  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.000   2.059   0.497  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.846   2.919   0.924  1.00  0.00           O  
HETATM   15  O2  UNL     1       1.682   2.288   0.790  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.259  -2.893  -0.655  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.681  -3.740  -0.592  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.551  -3.344  -0.920  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.979   2.098  -0.971  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.992   2.386  -1.664  1.00  0.00           O  
HETATM   21  O6  UNL     1      -2.759   2.569  -1.431  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.907   1.809   1.162  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.746   0.121   0.774  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.689   1.877   1.101  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.966  -0.521  -0.783  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.769  -0.751   0.959  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.586   0.482   0.787  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.741   0.586  -0.968  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.038  -2.126  -0.161  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.270  -0.897  -1.373  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.342   0.094   0.976  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.385  -1.627   1.596  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.615  -0.562   1.624  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.497  -2.023   0.621  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.179  -1.917  -0.352  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.456  -0.600  -1.680  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.644   0.544   0.067  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.538  -0.141   1.400  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.879   1.237  -1.307  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.170   3.141   0.534  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.662  -4.047  -1.632  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.336   3.434  -1.069  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   19   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29
CONECT    6    7   16   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   12
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39
CONECT   13   14   14   15
CONECT   15   40
CONECT   16   17   17   18
CONECT   18   41
CONECT   19   20   20   21
CONECT   21   42
END

HMDB0255025
     RDKit          3D
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic...
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.5522    1.1150    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.2996    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.0718    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.0469   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3324   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.4608   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.8988    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9698    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.2719   -0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -0.8803   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.1254    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.9368   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.0588    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.9190    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.2876    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -2.8930   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -3.7398   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -3.3441   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    2.0983   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3862   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.5693   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.8092    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.1209    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.8772    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.5215   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.7513    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.4819    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.5865   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -2.1257   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.8970   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.0945    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.6266    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.5616    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.0234    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9173   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.5997   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.5440    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.1414    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.2367   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    3.1410    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -4.0467   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    3.4339   -1.0687 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 12  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  0
 21 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid	ChEBI
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylate	Generator
Nicotianamine	MeSH

Chemical Formula

C₁₂H₂₁N₃O₆

Average Molecular Weight

303.315

Monoisotopic Molecular Weight

303.143035408

IUPAC Name

1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid

Traditional Name

nicotianamine

CAS Registry Number

Not Available

SMILES

NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)

InChI Key

KRGPXXHMOXVMMM-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
Tricarboxylic acid or derivatives
Amino fatty acid
Azetidinecarboxylic acid
Fatty acyl
Azetidine
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Primary amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

mugineic acids (CHEBI:25520 )

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	-3.1	ALOGPS
logP	-9.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	10.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.78 m³·mol⁻¹	ChemAxon
Polarizability	30.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.019	30932474
DeepCCS	[M-H]-	159.661	30932474
DeepCCS	[M-2H]-	192.547	30932474
DeepCCS	[M+Na]+	168.112	30932474
AllCCS	[M+H]+	165.3	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	2640.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	2507.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	5146.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	2649.6	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	2522.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	5113.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	2628.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	2548.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	4981.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2731.6	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2538.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	4976.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2731.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2621.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	5203.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O	2577.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O	2591.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O	4453.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2827.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2684.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	4463.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2750.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2689.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	4427.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(N)C(=O)O	2558.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(N)C(=O)O	2569.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(N)C(=O)O	4580.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2684.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2595.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	4247.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	2665.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	2628.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	4657.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C	2596.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C	2611.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C	4417.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2690.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2613.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	4248.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	2681.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	2635.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C	4679.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2691.6	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2623.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	4256.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C	2658.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C	2668.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C	4498.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2546.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2642.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4035.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2791.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2755.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3822.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2722.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2713.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3909.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2800.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2734.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3872.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2719.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2741.8	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3864.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	2907.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	2808.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	4015.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2629.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2667.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3648.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2619.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2673.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4097.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2618.6	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2660.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3646.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C	2642.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C	2661.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C	4261.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2812.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2738.8	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3814.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2719.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2706.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3850.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2638.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2690.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3650.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2649.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2687.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4118.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2603.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2717.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3156.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2907.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2839.8	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3626.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2899.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2845.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3633.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2623.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2696.8	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3828.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2772.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2775.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3409.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2655.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2750.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3402.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2748.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2790.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3367.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2675.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2727.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3437.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2836.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3579.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2769.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2797.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3424.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2759.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3449.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2760.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2817.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3009.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2671.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2780.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3043.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2863.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2854.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3232.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2858.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2850.8	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3223.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2885.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2867.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3282.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2870.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2882.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2956.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	2916.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	2753.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(N)C(=O)O)C(=O)O	4976.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	2927.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	2770.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(N)C(=O)O	4938.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	2907.6	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	2790.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O	4827.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2997.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2772.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	4719.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2983.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2827.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(N)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	5041.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3095.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3029.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4283.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3272.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3072.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4221.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3242.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3068.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	4217.6	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(N)C(=O)O	3077.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(N)C(=O)O	3034.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(N)C(=O)O	4380.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3188.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3002.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	4053.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3163.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3051.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4465.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3123.9	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3057.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4256.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3197.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3025.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4053.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3182.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3080.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4475.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3194.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3023.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4053.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3177.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3081.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4342.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3261.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3245.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3967.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3514.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3303.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3820.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3457.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3282.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3901.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.6	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3857.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3449.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3284.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3872.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	3592.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	3326.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCN1CCC1C(=O)O)C(=O)O	3980.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3336.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3245.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3694.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3346.5	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3243.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4048.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3335.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3251.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3693.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3345.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3264.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	4151.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3502.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3283.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3807.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3428.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3252.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3858.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3358.7	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3266.5	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3703.1	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3284.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4061.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[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	3474.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[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	3441.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCNC(CCN1CCC1C(=O)O[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	3466.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3818.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3764.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=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	3816.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=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	3525.9	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=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	3773.3	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=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	3548.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=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	3439.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCN(C(CCN1CCC1C(=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	3873.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3679.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3492.2	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3586.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[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	3582.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[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	3443.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O[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	3621.9	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3552.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O	3597.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O	3443.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O	3642.8	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3787.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3486.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3717.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(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	3700.3	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(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	3514.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(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	3604.5	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3618.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3476.3	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3664.2	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(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	3867.1	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(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	3658.4	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(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	3415.0	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O[Si](C)(C)C(C)(C)C	3774.4	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O[Si](C)(C)C(C)(C)C	3607.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCN(C(CCN1CCC1C(=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)C(=O)O[Si](C)(C)C(C)(C)C	3474.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3972.8	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3662.1	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.4	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.0	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.7	Standard polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4009.2	Semi standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3700.7	Standard non polar	33892256
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5790000000-3cdcc8780aaec1c9950a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 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 - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 10V, Positive-QTOF	splash10-0k9l-0191000000-67c960520334044ff8d4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 20V, Positive-QTOF	splash10-0bt9-1490000000-f01c1722fb3a525d7e9d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 40V, Positive-QTOF	splash10-0btc-5940000000-81d16dc566ed6ae7ef47	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 10V, Negative-QTOF	splash10-0zgl-2092000000-23ed855500096133e3f2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 20V, Negative-QTOF	splash10-0lyo-3190000000-2ad2afdb2662a61b1cd6	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid 40V, Negative-QTOF	splash10-0udi-9720000000-89e19f4433362e47914e	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nicotianamine

METLIN ID

Not Available

PubChem Compound

3450503

PDB ID

Not Available

ChEBI ID

25520

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 N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid (HMDB0255025)

MOL for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

3D MOL for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

3D SDF for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

3D-SDF for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

PDB for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

3D PDB for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

SMILES for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

INCHI for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

Structure for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

3D Structure for HMDB0255025 (N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra