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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 16:02:57 UTC

Update Date

2021-09-14 15:41:42 UTC

HMDB ID

HMDB0005766

Secondary Accession Numbers

HMDB05766

Metabolite Identification

Common Name

Norophthalmic acid

Description

Norophthalmic acid, also known as gamma-glu-ala-gly or norophthalmate, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Norophthalmic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make norophthalmic acid a potential biomarker for the consumption of these foods. Norophthalmic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Norophthalmic acid.

Structure

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

HMDB0005766
     RDKit          3D
Norophthalmic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
    2.2382   -2.4009   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9750    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4333   -0.8975   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.6122    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.4311    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.5279   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2178    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1689    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3329    0.8535   -0.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.0440    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.7442    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1220    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.0802   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.6694   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.0799    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.7748   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    2.1784   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.4658    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    3.2336   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -3.0648    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.4927   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5341    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.7926    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.0469   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2601   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.5097   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    0.7965    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.9286    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.1496   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.6760   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.5142   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    1.6101   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.6877    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    0.5063   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.6201   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    4.0175   -1.3831 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
M  END


  Mrv0541 02231220282D          

 19 18  0  0  1  0            999 V2000
   16.8298   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730   -3.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2574   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8308   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -5.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5441   -4.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864   -3.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875   -4.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864   -4.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2586   -4.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8298   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2586   -5.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
 13  7  1  6  0  0  0
  7 14  1  0  0  0  0
 12  8  1  1  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005766

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
RPVCUZZJCXVVDW-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6

> <MOLECULAR_WEIGHT>
275.2585

> <EXACT_MASS>
275.111735291

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.164615611337396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.931227244130837

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.761374017694065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9615229574864887

> <JCHEM_PKA_STRONGEST_BASIC>
9.311634524386509

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
61.38860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamyl-alanyl-glycine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005766
     RDKit          3D
Norophthalmic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
    2.2382   -2.4009   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9750    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4333   -0.8975   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.6122    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.4311    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.5279   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2178    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1689    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3329    0.8535   -0.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.0440    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.7442    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1220    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.0802   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.6694   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.0799    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.7748   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    2.1784   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.4658    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    3.2336   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -3.0648    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.4927   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5341    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.7926    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.0469   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2601   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.5097   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    0.7965    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.9286    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.1496   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.6760   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.5142   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    1.6101   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.6877    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    0.5063   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.6201   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    4.0175   -1.3831 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.416  -9.787   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.416  -5.937   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.747  -7.476   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.081  -9.787   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.751  -7.476   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.417  -9.787   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      32.749  -7.476   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      27.415  -5.937   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      36.750  -8.246   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      28.748  -8.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.082  -7.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.415  -7.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.083  -8.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.416  -8.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.083  -9.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.416  -7.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.081  -8.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.083  -7.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.417  -8.246   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   19                                                            
CONECT    6   19                                                            
CONECT    7   13   14                                                       
CONECT    8   12                                                            
CONECT    9   16   18                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12    8   10   17                                                  
CONECT   13    7   15   16                                                  
CONECT   14    1    7   11                                                  
CONECT   15   13                                                            
CONECT   16    2    9   13                                                  
CONECT   17    3    4   12                                                  
CONECT   18    9   19                                                       
CONECT   19    5    6   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0005766
HETATM    1  C1  UNL     1       2.238  -2.401  -0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.745  -0.975   0.166  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.433  -0.898  -0.428  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.668  -0.612   0.398  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.501  -0.431   1.622  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.008  -0.528  -0.177  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.081  -0.218   0.821  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.404  -0.169   0.046  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.333   0.853  -0.961  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.553   0.044   0.943  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.778  -0.744   1.881  1.00  0.00           O  
HETATM   12  O3  UNL     1      -6.386   1.122   0.745  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.719  -0.080  -0.476  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.449   0.669  -1.432  1.00  0.00           O  
HETATM   15  N3  UNL     1       4.058  -0.080   0.039  1.00  0.00           N  
HETATM   16  C9  UNL     1       5.074   0.775  -0.540  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.639   2.178  -0.407  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.555   2.466   0.136  1.00  0.00           O  
HETATM   19  O6  UNL     1       5.411   3.234  -0.878  1.00  0.00           O  
HETATM   20  H1  UNL     1       1.386  -3.065   0.242  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.491  -2.493  -1.106  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.111  -2.534   0.636  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.724  -0.793   1.245  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.283  -1.047  -1.447  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.074   0.260  -0.976  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.228  -1.510  -0.674  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.919   0.796   1.240  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.137  -0.929   1.652  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.499  -1.150  -0.489  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.773   1.676  -0.691  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.195   0.514  -1.917  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.393   1.610  -0.160  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.338  -0.688   0.838  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.250   0.506  -1.622  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.023   0.620  -0.001  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.003   4.018  -1.383  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   13   23
CONECT    3    4   24
CONECT    4    5    5    6
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   10   29
CONECT    9   30   31
CONECT   10   11   11   12
CONECT   12   32
CONECT   13   14   14   15
CONECT   15   16   33
CONECT   16   17   34   35
CONECT   17   18   18   19
CONECT   19   36
END

HMDB0005766
     RDKit          3D
Norophthalmic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
    2.2382   -2.4009   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9750    0.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4333   -0.8975   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.6122    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.4311    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.5279   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2178    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1689    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3329    0.8535   -0.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.0440    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.7442    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865    1.1220    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.0802   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.6694   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -0.0799    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.7748   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    2.1784   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.4658    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    3.2336   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -3.0648    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -2.4927   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5341    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.7926    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.0469   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.2601   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.5097   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    0.7965    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.9286    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.1496   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.6760   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.5142   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    1.6101   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.6877    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    0.5063   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.6201   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    4.0175   -1.3831 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  1
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
gamma-Glu-ala-gly	ChEBI
gamma-Glutamylalanylglycine	ChEBI
g-Glu-ala-gly	Generator
Γ-glu-ala-gly	Generator
g-Glutamylalanylglycine	Generator
Γ-glutamylalanylglycine	Generator
Norophthalmate	Generator
gamma-Glutamyl-alanyl-glycine	MeSH, HMDB
(2S)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator, HMDB
Norophthalamic acid	MeSH, HMDB

Chemical Formula

C₁₀H₁₇N₃O₆

Average Molecular Weight

275.2585

Monoisotopic Molecular Weight

275.111735291

IUPAC Name

(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

Traditional Name

gamma-glutamyl-alanyl-glycine

CAS Registry Number

1116-21-8

SMILES

C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

InChI Key

RPVCUZZJCXVVDW-WDSKDSINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Primary aliphatic amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005766)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.65 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.39 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.0	31661259
DarkChem	[M-H]-	160.743	31661259
DeepCCS	[M+H]+	165.155	30932474
DeepCCS	[M-H]-	162.759	30932474
DeepCCS	[M-2H]-	195.643	30932474
DeepCCS	[M+Na]+	171.143	30932474
AllCCS	[M+H]+	159.8	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	162.5	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	161.9	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.14 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7752 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	358.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	494.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	53.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	269.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	251.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	830.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	572.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	802.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	574.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	471.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	420.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norophthalmic acid	C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	3651.6	Standard polar	33892256
Norophthalmic acid	C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	2179.8	Standard non polar	33892256
Norophthalmic acid	C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	2876.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norophthalmic acid,1TMS,isomer #1	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	2451.6	Semi standard non polar	33892256
Norophthalmic acid,1TMS,isomer #2	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	2495.6	Semi standard non polar	33892256
Norophthalmic acid,1TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O	2514.4	Semi standard non polar	33892256
Norophthalmic acid,1TMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2520.8	Semi standard non polar	33892256
Norophthalmic acid,1TMS,isomer #5	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C	2501.6	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #1	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2487.5	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C	2563.3	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2453.4	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #2	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	2530.9	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #3	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2474.3	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #4	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2487.0	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #5	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	2553.9	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #6	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2497.3	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #7	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2508.1	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #8	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2560.8	Semi standard non polar	33892256
Norophthalmic acid,2TMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2629.6	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2553.6	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2502.6	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3586.0	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2553.4	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2549.3	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3576.0	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2462.8	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2547.6	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	4063.8	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2517.3	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2568.5	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3541.4	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2639.0	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2576.8	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3675.4	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2626.9	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2617.9	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3575.8	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2486.8	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2507.5	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3934.3	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2483.6	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2507.9	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3919.0	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2532.5	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2513.6	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3541.2	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2643.9	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2507.2	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	3664.1	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2549.8	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2538.8	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3450.7	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2458.4	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2520.0	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3824.2	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2542.8	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2551.0	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3603.2	Standard polar	33892256
Norophthalmic acid,3TMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2659.7	Semi standard non polar	33892256
Norophthalmic acid,3TMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2577.1	Standard non polar	33892256
Norophthalmic acid,3TMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3676.9	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2509.8	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2572.1	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3135.7	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2653.3	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2655.5	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3262.9	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2666.3	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2692.2	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3275.9	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2660.8	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2580.9	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3290.1	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2517.8	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2572.8	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3128.4	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2471.3	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2554.0	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3630.8	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2510.8	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2602.5	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3106.6	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2669.3	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2602.4	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3282.2	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2665.6	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2622.9	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3211.9	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2516.7	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2602.7	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3209.4	Standard polar	33892256
Norophthalmic acid,4TMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2656.8	Semi standard non polar	33892256
Norophthalmic acid,4TMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.5	Standard non polar	33892256
Norophthalmic acid,4TMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3285.0	Standard polar	33892256
Norophthalmic acid,5TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2518.4	Semi standard non polar	33892256
Norophthalmic acid,5TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2634.6	Standard non polar	33892256
Norophthalmic acid,5TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.2	Standard polar	33892256
Norophthalmic acid,5TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2691.3	Semi standard non polar	33892256
Norophthalmic acid,5TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.4	Standard non polar	33892256
Norophthalmic acid,5TMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2959.1	Standard polar	33892256
Norophthalmic acid,5TMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2651.7	Semi standard non polar	33892256
Norophthalmic acid,5TMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2654.3	Standard non polar	33892256
Norophthalmic acid,5TMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2939.2	Standard polar	33892256
Norophthalmic acid,5TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2684.9	Semi standard non polar	33892256
Norophthalmic acid,5TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2696.2	Standard non polar	33892256
Norophthalmic acid,5TMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2927.5	Standard polar	33892256
Norophthalmic acid,5TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2679.0	Semi standard non polar	33892256
Norophthalmic acid,5TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2719.6	Standard non polar	33892256
Norophthalmic acid,5TMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2969.7	Standard polar	33892256
Norophthalmic acid,6TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2709.2	Semi standard non polar	33892256
Norophthalmic acid,6TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2726.8	Standard non polar	33892256
Norophthalmic acid,6TMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2741.9	Standard polar	33892256
Norophthalmic acid,1TBDMS,isomer #1	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2725.0	Semi standard non polar	33892256
Norophthalmic acid,1TBDMS,isomer #2	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2769.8	Semi standard non polar	33892256
Norophthalmic acid,1TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O	2781.3	Semi standard non polar	33892256
Norophthalmic acid,1TBDMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2781.7	Semi standard non polar	33892256
Norophthalmic acid,1TBDMS,isomer #5	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2777.8	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #1	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2973.0	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3014.5	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2940.0	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #2	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2995.4	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #3	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.3	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #4	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2956.4	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #5	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3033.4	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #6	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2996.0	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #7	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.0	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #8	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3042.8	Semi standard non polar	33892256
Norophthalmic acid,2TBDMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3110.6	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3225.4	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3024.5	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #1	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3562.6	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.1	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3064.9	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #10	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.8	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3162.5	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3071.1	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3944.0	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3208.0	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3051.1	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #12	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3584.7	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.5	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.9	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #13	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.8	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3315.2	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3093.2	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #14	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3590.3	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.8	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.3	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3836.5	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.1	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.8	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3843.6	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.6	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.2	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #4	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.1	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3342.2	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3038.0	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #5	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3620.5	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3213.4	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3037.8	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #6	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3522.8	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.4	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.5	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.6	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3260.3	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3046.3	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #8	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3587.5	Standard polar	33892256
Norophthalmic acid,3TBDMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3351.9	Semi standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3067.1	Standard non polar	33892256
Norophthalmic acid,3TBDMS,isomer #9	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3621.5	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.7	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.1	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #1	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.9	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.1	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.6	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #10	C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.7	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.9	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.6	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #11	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3462.6	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3556.0	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3229.1	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #2	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3456.7	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.2	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.6	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #3	C[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.8	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.7	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.8	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.4	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.5	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.5	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.9	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.6	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.7	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #6	C[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3454.0	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3553.6	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3257.3	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #7	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3419.7	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3416.1	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3242.5	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #8	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3445.3	Standard polar	33892256
Norophthalmic acid,4TBDMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3588.4	Semi standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3266.0	Standard non polar	33892256
Norophthalmic acid,4TBDMS,isomer #9	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.5	Standard polar	33892256
Norophthalmic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.3	Semi standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.5	Standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.3	Standard polar	33892256
Norophthalmic acid,5TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3796.9	Semi standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.7	Standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #2	C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.1	Standard polar	33892256
Norophthalmic acid,5TBDMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.8	Semi standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.9	Standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #3	C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.9	Standard polar	33892256
Norophthalmic acid,5TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3746.9	Semi standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.6	Standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #4	C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3321.1	Standard polar	33892256
Norophthalmic acid,5TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3757.2	Semi standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3468.4	Standard non polar	33892256
Norophthalmic acid,5TBDMS,isomer #5	C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norophthalmic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-7930000000-c940a93a964bf6e755a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norophthalmic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9442100000-d3550081da9a73553e12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norophthalmic 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 - Norophthalmic acid 10V, Positive-QTOF	splash10-0560-1490000000-e83186d99639066a8736	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 20V, Positive-QTOF	splash10-005c-6920000000-2c27e2140e8556edb2da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 40V, Positive-QTOF	splash10-054o-9400000000-3a710cbb0854b465f53a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 10V, Negative-QTOF	splash10-00di-0190000000-24c88cb068b8f425dd5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 20V, Negative-QTOF	splash10-05i1-3890000000-50c90360655b2e78af02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 40V, Negative-QTOF	splash10-00di-9300000000-c56bd2671eee734ea7ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 10V, Negative-QTOF	splash10-0ab9-0090000000-fd48a7ffa8504984ca4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 20V, Negative-QTOF	splash10-0002-6920000000-4573f6d061d1962e3bec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 40V, Negative-QTOF	splash10-0007-9300000000-f44f625dd05aac4123d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 10V, Positive-QTOF	splash10-0059-1390000000-80198bbb325a840f7da1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 20V, Positive-QTOF	splash10-001i-9710000000-50ac3e74e13475cbdf14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norophthalmic acid 40V, Positive-QTOF	splash10-005d-9400000000-2a5348cc832b483dda30	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023756

KNApSAcK ID

Not Available

Chemspider ID

4590046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5489007

PDB ID

Not Available

ChEBI ID

143251

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

Not Available

Showing metabocard for Norophthalmic acid (HMDB0005766)

MOL for HMDB0005766 (Norophthalmic acid)

3D MOL for HMDB0005766 (Norophthalmic acid)

3D SDF for HMDB0005766 (Norophthalmic acid)

3D-SDF for HMDB0005766 (Norophthalmic acid)

PDB for HMDB0005766 (Norophthalmic acid)

3D PDB for HMDB0005766 (Norophthalmic acid)

SMILES for HMDB0005766 (Norophthalmic acid)

INCHI for HMDB0005766 (Norophthalmic acid)

Structure for HMDB0005766 (Norophthalmic acid)

3D Structure for HMDB0005766 (Norophthalmic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra