Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 14:38:21 UTC

Update Date

2021-09-14 15:44:55 UTC

HMDB ID

HMDB0005765

Secondary Accession Numbers

HMDB05765

Metabolite Identification

Common Name

Ophthalmic acid

Description

Ophthalmic acid, also known as ophthalmate, 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. Ophthalmic acid is a very strong basic compound (based on its pKa). Ophthalmic acid is an L-glutamine derivative in which L-glutamine is substituted by a 1--1-oxobutan-2-yl at the terminal amino nitrogen atom. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.

Structure

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

HMDB0005765
     RDKit          3D
Ophthalmic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.6006    2.2532   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.1494   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.8691   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0237   -0.1212   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.2519   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.4187    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.7583   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1743    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -1.2052    0.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2757   -2.2932    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -0.5275    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.8573    2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.5239    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.2877    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.2038    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.2083   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.3929    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.3827    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    0.0902   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -0.9108    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    1.9952   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    3.1906   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    2.5510   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.2156   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.4407   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8317   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -1.0640   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.0504   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -1.6487    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.6064   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.2717    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.5489   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.0633    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -3.1949    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.7995   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.5209   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.4283    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.1482    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -0.7984    1.1073 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  1
  4 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END


  Mrv1652311181923012D          

 20 19  0  0  0  0            999 V2000
 9987.1991 9988.6933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.1991 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4847 9987.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7702 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0556 9987.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3412 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0556 9986.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9137 9987.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9137 9989.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6278 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3435 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0572 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7708 9989.1058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.4866 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2003 9989.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4866 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7708 9989.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6278 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4847 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7702 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  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
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005765

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
JCMUOFQHZLPHQP-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O6

> <MOLECULAR_WEIGHT>
289.2851

> <EXACT_MASS>
289.127385355

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0975558107912

> <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]propyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-4.402764575832659

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.849666180788045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.042665788010069

> <JCHEM_PKA_STRONGEST_BASIC>
9.31165989803944

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
65.9126

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ophthalmic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005765
     RDKit          3D
Ophthalmic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.6006    2.2532   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.1494   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.8691   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0237   -0.1212   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.2519   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.4187    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.7583   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1743    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -1.2052    0.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2757   -2.2932    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -0.5275    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.8573    2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.5239    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.2877    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.2038    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.2083   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.3929    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.3827    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    0.0902   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -0.9108    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    1.9952   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    3.1906   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    2.5510   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.2156   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.4407   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8317   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -1.0640   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.0504   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -1.6487    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.6064   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.2717    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.5489   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.0633    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -3.1949    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.7995   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.5209   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.4283    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.1482    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -0.7984    1.1073 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  1
  4 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 18-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-19         0                                  
HETATM    1  C   UNK     0    8642.7728645.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8642.7728644.023   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8641.4388643.251   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8640.1048644.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8638.7718643.251   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8637.4378644.023   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8638.7718641.710   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8644.1068643.251   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8644.1068646.331   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8645.4388645.561   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8646.7758646.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8648.1078645.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8649.4398646.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8650.7758645.561   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8652.1078646.331   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8650.7758644.023   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    8649.4398647.871   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0    8645.4388644.023   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8641.4388646.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8640.1048645.561   0.000  0.00  0.00           C+0
CONECT    1    2    9   19                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   10                                                            
CONECT   19    1   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0005765
HETATM    1  C1  UNL     1      -2.601   2.253  -1.987  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.570   1.149  -2.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.053   0.869  -0.680  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.024  -0.121  -0.631  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.263   0.252  -0.094  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.463   1.419   0.341  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.352  -0.758  -0.043  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.618  -0.174   0.546  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.727  -1.205   0.603  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.276  -2.293   1.429  1.00  0.00           N  
HETATM   11  C8  UNL     1       5.935  -0.528   1.142  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.487  -0.857   2.205  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.468   0.524   0.420  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.090   0.288   0.212  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.706  -0.204   1.344  1.00  0.00           O  
HETATM   16  N3  UNL     1      -3.456   0.208  -0.046  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.359  -0.393   0.951  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.751  -0.383   0.486  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.071   0.090  -0.625  1.00  0.00           O  
HETATM   20  O6  UNL     1      -6.732  -0.911   1.300  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.463   1.995  -2.597  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.115   3.191  -2.408  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.892   2.551  -0.970  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.012   0.216  -2.471  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.786   1.441  -2.766  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.713   1.832  -0.220  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.154  -1.064  -0.990  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.613  -1.050  -1.097  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.008  -1.649   0.492  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.967   0.606  -0.173  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.438   0.272   1.524  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.979  -1.549  -0.424  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.511  -2.063   2.074  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.171  -3.195   0.920  1.00  0.00           H  
HETATM   35  H15 UNL     1       6.127   0.800  -0.496  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.904   0.521  -0.911  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.972  -1.428   1.114  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.300   0.148   1.916  1.00  0.00           H  
HETATM   39  H19 UNL     1      -7.724  -0.798   1.107  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   14   26
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   11   32
CONECT   10   33   34
CONECT   11   12   12   13
CONECT   13   35
CONECT   14   15   15   16
CONECT   16   17   36
CONECT   17   18   37   38
CONECT   18   19   19   20
CONECT   20   39
END

HMDB0005765
     RDKit          3D
Ophthalmic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.6006    2.2532   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.1494   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.8691   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0237   -0.1212   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.2519   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.4187    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.7583   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1743    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -1.2052    0.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2757   -2.2932    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -0.5275    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.8573    2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.5239    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.2877    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.2038    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.2083   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -0.3929    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.3827    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    0.0902   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -0.9108    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    1.9952   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    3.1906   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    2.5510   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.2156   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.4407   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8317   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -1.0640   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.0504   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -1.6487    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.6064   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.2717    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.5489   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.0633    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -3.1949    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.7995   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.5209   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.4283    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.1482    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -0.7984    1.1073 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  1
  4 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ophthalmate	Generator
gamma-Glu-alpha-aminobutyryl-gly	HMDB, MeSH
L-gamma-Glutamyl-L-alpha-aminobutyrylglycine	HMDB
L-gamma-Glutamyl-(2S)-2-aminobutanoylglycine	HMDB
L-γ-Glutamyl-(2S)-2-aminobutanoylglycine	HMDB
Ophthalmic acid	HMDB
gamma-Glutamyl-alpha-amino-n-butyrylglycine	HMDB
γ-Glutamyl-α-amino-n-butyrylglycine	HMDB

Chemical Formula

C₁₁H₁₉N₃O₆

Average Molecular Weight

289.2851

Monoisotopic Molecular Weight

289.127385355

IUPAC Name

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

Traditional Name

ophthalmic acid

CAS Registry Number

495-27-2

SMILES

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

InChI Identifier

InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

InChI Key

JCMUOFQHZLPHQP-BQBZGAKWSA-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
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

L-glutamine derivative (CHEBI:84058 )

Ontology

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	163.7	30932474
[M+H]+	Baker	167.233	30932474
[M-H]-	Not Available	161.8	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001774
[M+H]+	Not Available	165.5	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001774

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.04	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	9	ChemAxon
Refractivity	65.91 m³·mol⁻¹	ChemAxon
Polarizability	28.1 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]+	167.777	31661259
DarkChem	[M-H]-	163.068	31661259
DeepCCS	[M+H]+	168.646	30932474
DeepCCS	[M-H]-	166.288	30932474
DeepCCS	[M-2H]-	199.174	30932474
DeepCCS	[M+Na]+	174.739	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ophthalmic acid	CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	3674.7	Standard polar	33892256
Ophthalmic acid	CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	2298.1	Standard non polar	33892256
Ophthalmic acid	CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	2848.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ophthalmic acid,1TMS,isomer #1	CC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	2538.7	Semi standard non polar	33892256
Ophthalmic acid,1TMS,isomer #2	CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	2577.6	Semi standard non polar	33892256
Ophthalmic acid,1TMS,isomer #3	CC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O	2605.8	Semi standard non polar	33892256
Ophthalmic acid,1TMS,isomer #4	CC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2547.9	Semi standard non polar	33892256
Ophthalmic acid,1TMS,isomer #5	CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C	2576.9	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #1	CC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2557.2	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #10	CC[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	2631.7	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #11	CC[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	2500.7	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #2	CC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	2610.5	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #3	CC[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	2503.3	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #4	CC[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	2544.9	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #5	CC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	2627.2	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #6	CC[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	2515.8	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #7	CC[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	2562.5	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #8	CC[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	2589.3	Semi standard non polar	33892256
Ophthalmic acid,2TMS,isomer #9	CC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2714.1	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #1	CC[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	2617.8	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #1	CC[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	2571.3	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #1	CC[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	3629.8	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #10	CC[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	2602.4	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #10	CC[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	2594.4	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #10	CC[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	3633.3	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #11	CC[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	2509.3	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #11	CC[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	2574.7	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #11	CC[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	4168.6	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #12	CC[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	2562.6	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #12	CC[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	2599.5	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #12	CC[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	3625.5	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #13	CC[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	2665.0	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #13	CC[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	2637.0	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #13	CC[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	3750.1	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #14	CC[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	2706.2	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #14	CC[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	2662.4	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #14	CC[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	3631.1	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #2	CC[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	2501.1	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #2	CC[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	2537.8	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #2	CC[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	4042.1	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #3	CC[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	2525.3	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #3	CC[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	2542.5	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #3	CC[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	4007.8	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #4	CC[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	2551.5	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #4	CC[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	2560.0	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #4	CC[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	3610.5	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #5	CC[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	2713.2	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #5	CC[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	2581.3	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #5	CC[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	3697.0	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #6	CC[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	2601.7	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #6	CC[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	2581.9	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #6	CC[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	3509.8	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #7	CC[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	2515.2	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #7	CC[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	2542.6	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #7	CC[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	3929.9	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #8	CC[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	2560.4	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #8	CC[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	2591.5	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #8	CC[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	3676.1	Standard polar	33892256
Ophthalmic acid,3TMS,isomer #9	CC[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	2733.0	Semi standard non polar	33892256
Ophthalmic acid,3TMS,isomer #9	CC[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	2644.7	Standard non polar	33892256
Ophthalmic acid,3TMS,isomer #9	CC[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	3723.1	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #1	CC[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	2549.1	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #1	CC[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	2619.0	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #1	CC[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	3188.5	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #10	CC[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	2721.3	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #10	CC[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	2699.6	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #10	CC[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	3336.8	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #11	CC[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	2705.1	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #11	CC[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	2721.4	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #11	CC[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	3361.8	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #2	CC[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	2730.0	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #2	CC[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	2647.8	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #2	CC[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	3347.7	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #3	CC[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	2570.8	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #3	CC[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	2620.6	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #3	CC[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	3198.3	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #4	CC[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	2506.1	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #4	CC[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	2585.5	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #4	CC[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	3741.7	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #5	CC[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	2551.2	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #5	CC[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	2637.3	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #5	CC[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	3185.6	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #6	CC[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	2686.8	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #6	CC[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	2654.1	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #6	CC[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	3343.1	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #7	CC[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	2727.2	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #7	CC[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	2668.5	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #7	CC[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	3283.6	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #8	CC[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	2553.8	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #8	CC[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	2641.0	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #8	CC[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	3288.5	Standard polar	33892256
Ophthalmic acid,4TMS,isomer #9	CC[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	2667.1	Semi standard non polar	33892256
Ophthalmic acid,4TMS,isomer #9	CC[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	2698.6	Standard non polar	33892256
Ophthalmic acid,4TMS,isomer #9	CC[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	3349.5	Standard polar	33892256
Ophthalmic acid,5TMS,isomer #1	CC[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	2548.9	Semi standard non polar	33892256
Ophthalmic acid,5TMS,isomer #1	CC[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	2677.3	Standard non polar	33892256
Ophthalmic acid,5TMS,isomer #1	CC[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	2893.8	Standard polar	33892256
Ophthalmic acid,5TMS,isomer #2	CC[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	2704.3	Semi standard non polar	33892256
Ophthalmic acid,5TMS,isomer #2	CC[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	2703.6	Standard non polar	33892256
Ophthalmic acid,5TMS,isomer #2	CC[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	3006.2	Standard polar	33892256
Ophthalmic acid,5TMS,isomer #3	CC[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	2699.7	Semi standard non polar	33892256
Ophthalmic acid,5TMS,isomer #3	CC[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	2702.6	Standard non polar	33892256
Ophthalmic acid,5TMS,isomer #3	CC[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	3013.4	Standard polar	33892256
Ophthalmic acid,5TMS,isomer #4	CC[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	2721.1	Semi standard non polar	33892256
Ophthalmic acid,5TMS,isomer #4	CC[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	2734.0	Standard non polar	33892256
Ophthalmic acid,5TMS,isomer #4	CC[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	3006.9	Standard polar	33892256
Ophthalmic acid,5TMS,isomer #5	CC[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	2706.1	Semi standard non polar	33892256
Ophthalmic acid,5TMS,isomer #5	CC[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	2754.6	Standard non polar	33892256
Ophthalmic acid,5TMS,isomer #5	CC[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	3048.3	Standard polar	33892256
Ophthalmic acid,6TMS,isomer #1	CC[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	2739.6	Semi standard non polar	33892256
Ophthalmic acid,6TMS,isomer #1	CC[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	2771.7	Standard non polar	33892256
Ophthalmic acid,6TMS,isomer #1	CC[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	2816.7	Standard polar	33892256
Ophthalmic acid,1TBDMS,isomer #1	CC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2791.0	Semi standard non polar	33892256
Ophthalmic acid,1TBDMS,isomer #2	CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2834.2	Semi standard non polar	33892256
Ophthalmic acid,1TBDMS,isomer #3	CC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O	2856.4	Semi standard non polar	33892256
Ophthalmic acid,1TBDMS,isomer #4	CC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2799.0	Semi standard non polar	33892256
Ophthalmic acid,1TBDMS,isomer #5	CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2830.6	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #1	CC[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	3028.5	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #10	CC[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	3072.5	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #11	CC[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	2987.1	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #2	CC[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	3054.2	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #3	CC[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	3002.5	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #4	CC[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	3012.9	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #5	CC[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	3093.3	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #6	CC[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	3019.8	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #7	CC[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	3031.4	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #8	CC[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	3073.7	Semi standard non polar	33892256
Ophthalmic acid,2TBDMS,isomer #9	CC[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	3173.4	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #1	CC[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	3279.4	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #1	CC[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	3079.2	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #1	CC[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	3625.4	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #10	CC[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	3291.2	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #10	CC[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	3101.7	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #10	CC[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	3653.1	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #11	CC[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	3204.7	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #11	CC[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	3092.9	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #11	CC[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	4039.1	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #12	CC[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	3258.2	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #12	CC[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	3077.2	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #12	CC[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	3664.9	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #13	CC[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	3387.0	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #13	CC[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	3105.4	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #13	CC[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	3702.5	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #14	CC[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	3379.8	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #14	CC[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	3129.6	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #14	CC[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	3661.4	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #2	CC[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	3226.6	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #2	CC[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	3059.8	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #2	CC[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	3932.8	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #3	CC[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	3246.5	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #3	CC[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	3082.2	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #3	CC[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	3929.5	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #4	CC[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	3272.1	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #4	CC[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	3053.4	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #4	CC[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	3622.6	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #5	CC[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	3401.9	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #5	CC[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	3090.8	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #5	CC[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	3679.7	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #6	CC[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	3269.5	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #6	CC[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	3076.7	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #6	CC[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	3589.5	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #7	CC[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	3188.5	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #7	CC[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	3055.1	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #7	CC[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	3894.6	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #8	CC[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	3290.4	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #8	CC[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	3077.8	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #8	CC[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	3658.4	Standard polar	33892256
Ophthalmic acid,3TBDMS,isomer #9	CC[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	3413.7	Semi standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #9	CC[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	3120.6	Standard non polar	33892256
Ophthalmic acid,3TBDMS,isomer #9	CC[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	3687.9	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #1	CC[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	3460.2	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #1	CC[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	3239.6	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #1	CC[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	3450.2	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #10	CC[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	3619.2	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #10	CC[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	3315.1	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #10	CC[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	3515.6	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #11	CC[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	3590.2	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #11	CC[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	3308.9	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #11	CC[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	3538.4	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #2	CC[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	3626.7	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #2	CC[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	3280.0	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #2	CC[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	3518.3	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #3	CC[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	3464.4	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #3	CC[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	3259.6	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #3	CC[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	3466.0	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #4	CC[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	3408.7	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #4	CC[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	3254.1	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #4	CC[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	3777.9	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #5	CC[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	3428.7	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #5	CC[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	3251.9	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #5	CC[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	3465.4	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #6	CC[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	3627.8	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #6	CC[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	3276.8	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #6	CC[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	3510.8	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #7	CC[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	3617.5	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #7	CC[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	3294.0	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #7	CC[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	3493.3	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #8	CC[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	3461.7	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #8	CC[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	3267.5	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #8	CC[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	3519.6	Standard polar	33892256
Ophthalmic acid,4TBDMS,isomer #9	CC[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	3633.4	Semi standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #9	CC[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	3291.8	Standard non polar	33892256
Ophthalmic acid,4TBDMS,isomer #9	CC[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	3510.1	Standard polar	33892256
Ophthalmic acid,5TBDMS,isomer #1	CC[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	3629.5	Semi standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #1	CC[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	3434.2	Standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #1	CC[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	3369.0	Standard polar	33892256
Ophthalmic acid,5TBDMS,isomer #2	CC[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	3843.6	Semi standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #2	CC[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	3454.1	Standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #2	CC[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	3377.6	Standard polar	33892256
Ophthalmic acid,5TBDMS,isomer #3	CC[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	3830.1	Semi standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #3	CC[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	3470.9	Standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #3	CC[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	3385.3	Standard polar	33892256
Ophthalmic acid,5TBDMS,isomer #4	CC[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	3802.5	Semi standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #4	CC[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	3481.7	Standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #4	CC[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	3394.4	Standard polar	33892256
Ophthalmic acid,5TBDMS,isomer #5	CC[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	3813.3	Semi standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #5	CC[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	3494.4	Standard non polar	33892256
Ophthalmic acid,5TBDMS,isomer #5	CC[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	3410.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ophthalmic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-6940000000-c070255ba387c0b1a284	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ophthalmic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fdo-9833300000-569e69ee51aa92552655	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ophthalmic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ophthalmic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 20V, Positive-QTOF	splash10-0a4i-9100000000-7b0dbea0ec0c172b0511	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-802d0c17dd27c95f03a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-22412de84627f5ca2d08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-08fr-6960000000-b76928ba46c809f098c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-0468bbd04144ed6f180a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-0900-7890000000-a0d62a69fd25f6cbe5fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 30V, Positive-QTOF	splash10-0a4i-9000000000-e865ae128a2f157fe92f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 20V, Positive-QTOF	splash10-0a4i-9100000000-da8a2c8512cb7619998b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 20V, Positive-QTOF	splash10-0a4i-9000000000-6e1ae7c797d2334acad1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-0a4i-9210000000-7c2f3c9ba05eb73ac1b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-5c182d29a63b9615d35a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 0V, Positive-QTOF	splash10-0006-1093000000-fe774d19d126f3e2ea63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-03di-5978000000-a535356ee08254afcd73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 0V, Positive-QTOF	splash10-0006-0093000000-26a38884a73212fe414c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-08fr-9856000000-2008c9457e5ed822973e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 30V, Positive-QTOF	splash10-0a4i-9000000000-50540a27395e10bb4ced	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 30V, Positive-QTOF	splash10-0a4i-9001000000-0809564d0c26440ffc59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-0bt9-9850000000-7ee7cde874756fcfd7e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ophthalmic acid 40V, Negative-QTOF	splash10-0159-9600000000-32c8f5ed5c6d7b222851	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 10V, Positive-QTOF	splash10-006x-1390000000-7f7a404147eb5f5250e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 20V, Positive-QTOF	splash10-054o-8950000000-59ab34e928ba88fbebf2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 40V, Positive-QTOF	splash10-0a4i-9400000000-bc601e4f42c6ce760895	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 10V, Negative-QTOF	splash10-000i-0190000000-eb18c847f5b873774994	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 20V, Negative-QTOF	splash10-05g0-3790000000-15bb41c0361a26285823	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ophthalmic acid 40V, Negative-QTOF	splash10-05fv-9400000000-c6fbf4203e4cd6493439	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

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

FDB023755

KNApSAcK ID

Not Available

Chemspider ID

5381695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ophthalmic_acid

METLIN ID

Not Available

PubChem Compound

7018721

PDB ID

Not Available

ChEBI ID

84058

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

Carretero A, Leon Z, Garcia-Canaveras JC, Zaragoza A, Gomez-Lechon MJ, Donato MT, Lahoz A: In vitro/in vivo screening of oxidative homeostasis and damage to DNA, protein, and lipids using UPLC/MS-MS. Anal Bioanal Chem. 2014 Sep;406(22):5465-76. doi: 10.1007/s00216-014-7983-5. Epub 2014 Jun 27. [PubMed:24969468 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Ophthalmic acid (HMDB0005765)

MOL for HMDB0005765 (Ophthalmic acid)

3D MOL for HMDB0005765 (Ophthalmic acid)

3D SDF for HMDB0005765 (Ophthalmic acid)

3D-SDF for HMDB0005765 (Ophthalmic acid)

PDB for HMDB0005765 (Ophthalmic acid)

3D PDB for HMDB0005765 (Ophthalmic acid)

SMILES for HMDB0005765 (Ophthalmic acid)

INCHI for HMDB0005765 (Ophthalmic acid)

Structure for HMDB0005765 (Ophthalmic acid)

3D Structure for HMDB0005765 (Ophthalmic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra