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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:40:13 UTC

Update Date

2021-09-26 22:59:53 UTC

HMDB ID

HMDB0249177

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bialaphos

Description

Bialaphos 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. Based on a literature review a significant number of articles have been published on Bialaphos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bialaphos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bialaphos is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249177
     RDKit          3D
Bialaphos
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1007    0.1226    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -0.1543   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -0.7605   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.1997   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.8717   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8303    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.0164    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.0241    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.5259   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -1.6876   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.3501   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6256   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2048   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7761   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    0.2216    0.3489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9872    0.6951    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.2692    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1967    0.9712   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -1.0529   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -2.1728   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.6517   -2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    0.0403   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.1378    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.6512    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.7658   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.6628    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.8511   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.5434    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.6521    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -2.1024    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.9443    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.5016   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.1670   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.5453    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.3172    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.1722   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    0.7540   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    1.8051   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    1.0223    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.2129    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.4996    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    1.8231   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.0751   -2.3518 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
M  END

  Mrv1652309112105402D          

 21 20  0  0  0  0            999 V2000
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249177

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)

> <INCHI_KEY>
GINJFDRNADDBIN-UHFFFAOYSA-N

> <FORMULA>
C11H22N3O6P

> <MOLECULAR_WEIGHT>
323.286

> <EXACT_MASS>
323.124622438

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.919380876950985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-amino-4-[hydroxy(methyl)phosphoryl]butanamido}propanamido)propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-4.293075185172592

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5296409658063057

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9746980956354019

> <JCHEM_PKA_STRONGEST_BASIC>
8.141750196449918

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
74.25580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bilanafos

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249177
     RDKit          3D
Bialaphos
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1007    0.1226    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -0.1543   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -0.7605   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.1997   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.8717   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8303    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.0164    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.0241    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.5259   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -1.6876   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.3501   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6256   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2048   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7761   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    0.2216    0.3489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9872    0.6951    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.2692    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1967    0.9712   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -1.0529   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -2.1728   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.6517   -2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    0.0403   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.1378    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.6512    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.7658   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.6628    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.8511   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.5434    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.6521    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -2.1024    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.9443    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.5016   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.1670   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.5453    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.3172    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.1722   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    0.7540   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    1.8051   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    1.0223    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.2129    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.4996    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    1.8231   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.0751   -2.3518 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   17  P   UNK     0      18.933   4.771   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      20.267   5.541   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.703   3.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.163   6.105   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      14.932   2.461   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0249177
HETATM    1  C1  UNL     1       6.101   0.123   0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.054  -0.154  -0.941  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.924  -0.761  -0.283  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.619  -0.200  -0.325  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.473   0.872  -0.971  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.464  -0.830   0.355  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.711  -1.016   1.845  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.280  -0.024   0.127  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.837  -0.526  -0.578  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.886  -1.688  -1.052  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.006   0.350  -0.771  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.729   1.626  -0.149  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.254  -0.205  -0.120  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.376   0.776  -0.386  1.00  0.00           C  
HETATM   15  P1  UNL     1      -5.936   0.222   0.349  1.00  0.00           P  
HETATM   16  C10 UNL     1      -5.987   0.695   2.110  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.063  -1.269   0.183  1.00  0.00           O  
HETATM   18  O4  UNL     1      -7.197   0.971  -0.496  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.645  -1.053  -1.969  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.129  -2.173  -2.143  1.00  0.00           O  
HETATM   21  O6  UNL     1       6.742  -0.652  -2.713  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.124   0.040  -0.317  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.967   1.138   0.488  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.057  -0.651   0.929  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.711   0.766  -1.443  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.029  -1.663   0.265  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.346  -1.851  -0.096  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.861  -0.543   2.390  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.694  -0.652   2.149  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.665  -2.102   2.122  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.295   0.944   0.511  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.149   0.502  -1.868  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.984   2.167  -0.612  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.662   1.545   0.872  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.037  -0.317   0.960  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.561  -1.172  -0.534  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.535   0.754  -1.503  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.127   1.805  -0.073  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.967   1.022   2.435  1.00  0.00           H  
HETATM   40  H19 UNL     1      -6.318  -0.213   2.675  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.742   1.500   2.219  1.00  0.00           H  
HETATM   42  H21 UNL     1      -6.891   1.823  -0.930  1.00  0.00           H  
HETATM   43  H22 UNL     1       7.352   0.075  -2.352  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   19   25
CONECT    3    4   26
CONECT    4    5    5    6
CONECT    6    7    8   27
CONECT    7   28   29   30
CONECT    8    9   31
CONECT    9   10   10   11
CONECT   11   12   13   32
CONECT   12   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   17   17   18
CONECT   16   39   40   41
CONECT   18   42
CONECT   19   20   20   21
CONECT   21   43
END

HMDB0249177
     RDKit          3D
Bialaphos
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1007    0.1226    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -0.1543   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -0.7605   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.1997   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.8717   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8303    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.0164    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.0241    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.5259   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -1.6876   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.3501   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6256   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2048   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7761   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    0.2216    0.3489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9872    0.6951    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.2692    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1967    0.9712   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -1.0529   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -2.1728   -2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -0.6517   -2.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    0.0403   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.1378    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.6512    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    0.7658   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.6628    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.8511   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.5434    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.6521    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -2.1024    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.9443    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.5016   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.1670   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    1.5453    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.3172    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.1722   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    0.7540   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    1.8051   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    1.0223    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175   -0.2129    2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.4996    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    1.8231   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.0751   -2.3518 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 21 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-({2-amino-1-hydroxy-4-[hydroxy(methyl)phosphoryl]butylidene}amino)-1-hydroxypropylidene]amino}propanoate	HMDB
Antibiotic SF 1293	HMDB
Phosphinothricyl-ala-ala	HMDB
Phosphinothricylalanylalanine	HMDB
Phospinothricyl-alanyl-alanine	HMDB

Chemical Formula

C₁₁H₂₂N₃O₆P

Average Molecular Weight

323.286

Monoisotopic Molecular Weight

323.124622438

IUPAC Name

2-(2-{2-amino-4-[hydroxy(methyl)phosphoryl]butanamido}propanamido)propanoic acid

Traditional Name

bilanafos

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)

InChI Key

GINJFDRNADDBIN-UHFFFAOYSA-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-4.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	8.14	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	74.26 m³·mol⁻¹	ChemAxon
Polarizability	30.92 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
DeepCCS	[M+H]+	171.843	30932474
DeepCCS	[M-H]-	169.485	30932474
DeepCCS	[M-2H]-	202.372	30932474
DeepCCS	[M+Na]+	177.937	30932474
AllCCS	[M+H]+	169.8	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	172.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bialaphos	CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(O)=O)C(O)=O	3348.9	Standard polar	33892256
Bialaphos	CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(O)=O)C(O)=O	2241.9	Standard non polar	33892256
Bialaphos	CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(O)=O)C(O)=O	2781.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bialaphos,2TMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2673.7	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2599.6	Standard non polar	33892256
Bialaphos,2TMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	4233.1	Standard polar	33892256
Bialaphos,2TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2734.1	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2745.0	Standard non polar	33892256
Bialaphos,2TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4267.2	Standard polar	33892256
Bialaphos,2TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	2589.4	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	2677.0	Standard non polar	33892256
Bialaphos,2TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	4390.4	Standard polar	33892256
Bialaphos,2TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2663.1	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2617.0	Standard non polar	33892256
Bialaphos,2TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	4117.1	Standard polar	33892256
Bialaphos,2TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.2	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2635.2	Standard non polar	33892256
Bialaphos,2TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4350.8	Standard polar	33892256
Bialaphos,2TMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2624.5	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2601.6	Standard non polar	33892256
Bialaphos,2TMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4519.6	Standard polar	33892256
Bialaphos,2TMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2721.6	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2641.4	Standard non polar	33892256
Bialaphos,2TMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3817.4	Standard polar	33892256
Bialaphos,2TMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2654.9	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2633.5	Standard non polar	33892256
Bialaphos,2TMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	4244.5	Standard polar	33892256
Bialaphos,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2644.0	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2661.0	Standard non polar	33892256
Bialaphos,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4111.7	Standard polar	33892256
Bialaphos,2TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2668.9	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2668.7	Standard non polar	33892256
Bialaphos,2TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	4140.1	Standard polar	33892256
Bialaphos,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2676.5	Semi standard non polar	33892256
Bialaphos,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2698.6	Standard non polar	33892256
Bialaphos,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4158.6	Standard polar	33892256
Bialaphos,3TMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2715.1	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2673.1	Standard non polar	33892256
Bialaphos,3TMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	3400.9	Standard polar	33892256
Bialaphos,3TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2810.9	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2782.2	Standard non polar	33892256
Bialaphos,3TMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3567.7	Standard polar	33892256
Bialaphos,3TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	2636.9	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	2731.1	Standard non polar	33892256
Bialaphos,3TMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3841.5	Standard polar	33892256
Bialaphos,3TMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2650.6	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2781.4	Standard non polar	33892256
Bialaphos,3TMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	3788.7	Standard polar	33892256
Bialaphos,3TMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2784.1	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2828.8	Standard non polar	33892256
Bialaphos,3TMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	3859.2	Standard polar	33892256
Bialaphos,3TMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2776.2	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2831.9	Standard non polar	33892256
Bialaphos,3TMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3885.5	Standard polar	33892256
Bialaphos,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2629.9	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2688.9	Standard non polar	33892256
Bialaphos,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3801.3	Standard polar	33892256
Bialaphos,3TMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2638.4	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2669.8	Standard non polar	33892256
Bialaphos,3TMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3961.3	Standard polar	33892256
Bialaphos,3TMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.9	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2725.9	Standard non polar	33892256
Bialaphos,3TMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3709.3	Standard polar	33892256
Bialaphos,3TMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2753.1	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2772.0	Standard non polar	33892256
Bialaphos,3TMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	3798.5	Standard polar	33892256
Bialaphos,3TMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2655.7	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2712.9	Standard non polar	33892256
Bialaphos,3TMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3709.9	Standard polar	33892256
Bialaphos,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	2586.2	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	2733.4	Standard non polar	33892256
Bialaphos,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C	4070.7	Standard polar	33892256
Bialaphos,3TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2684.3	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2722.0	Standard non polar	33892256
Bialaphos,3TMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	3471.4	Standard polar	33892256
Bialaphos,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2696.3	Semi standard non polar	33892256
Bialaphos,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2737.1	Standard non polar	33892256
Bialaphos,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3486.0	Standard polar	33892256
Bialaphos,4TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2679.6	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2757.7	Standard non polar	33892256
Bialaphos,4TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3118.2	Standard polar	33892256
Bialaphos,4TMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2838.7	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2845.8	Standard non polar	33892256
Bialaphos,4TMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3311.5	Standard polar	33892256
Bialaphos,4TMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2804.3	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2920.4	Standard non polar	33892256
Bialaphos,4TMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3557.0	Standard polar	33892256
Bialaphos,4TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2795.4	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	2796.0	Standard non polar	33892256
Bialaphos,4TMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	3204.9	Standard polar	33892256
Bialaphos,4TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2677.1	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2745.3	Standard non polar	33892256
Bialaphos,4TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3118.7	Standard polar	33892256
Bialaphos,4TMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	2637.0	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	2768.3	Standard non polar	33892256
Bialaphos,4TMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3600.3	Standard polar	33892256
Bialaphos,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2668.9	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2825.2	Standard non polar	33892256
Bialaphos,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C)[Si](C)(C)C	3357.1	Standard polar	33892256
Bialaphos,4TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2787.9	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2856.4	Standard non polar	33892256
Bialaphos,4TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3449.8	Standard polar	33892256
Bialaphos,4TMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2778.1	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2865.3	Standard non polar	33892256
Bialaphos,4TMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3437.8	Standard polar	33892256
Bialaphos,4TMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2700.6	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2813.3	Standard non polar	33892256
Bialaphos,4TMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3214.9	Standard polar	33892256
Bialaphos,4TMS,isomer #9	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2833.8	Semi standard non polar	33892256
Bialaphos,4TMS,isomer #9	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	2859.5	Standard non polar	33892256
Bialaphos,4TMS,isomer #9	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	3287.6	Standard polar	33892256
Bialaphos,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2716.7	Semi standard non polar	33892256
Bialaphos,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2845.0	Standard non polar	33892256
Bialaphos,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2910.6	Standard polar	33892256
Bialaphos,5TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2838.2	Semi standard non polar	33892256
Bialaphos,5TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2866.8	Standard non polar	33892256
Bialaphos,5TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2990.9	Standard polar	33892256
Bialaphos,5TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2823.5	Semi standard non polar	33892256
Bialaphos,5TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2875.2	Standard non polar	33892256
Bialaphos,5TMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2979.8	Standard polar	33892256
Bialaphos,5TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2826.6	Semi standard non polar	33892256
Bialaphos,5TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2957.0	Standard non polar	33892256
Bialaphos,5TMS,isomer #4	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3174.6	Standard polar	33892256
Bialaphos,5TMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2870.8	Semi standard non polar	33892256
Bialaphos,5TMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2928.2	Standard non polar	33892256
Bialaphos,5TMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3084.1	Standard polar	33892256
Bialaphos,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2900.2	Semi standard non polar	33892256
Bialaphos,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2966.4	Standard non polar	33892256
Bialaphos,6TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2846.9	Standard polar	33892256
Bialaphos,2TBDMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3132.2	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3003.7	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #1	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	4191.8	Standard polar	33892256
Bialaphos,2TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3200.9	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3129.3	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4162.6	Standard polar	33892256
Bialaphos,2TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	3100.0	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	3066.0	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	4361.2	Standard polar	33892256
Bialaphos,2TBDMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3106.3	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3056.9	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #2	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	4060.1	Standard polar	33892256
Bialaphos,2TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3086.3	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3051.0	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4323.4	Standard polar	33892256
Bialaphos,2TBDMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3106.4	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.8	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #4	CC(NC(=O)C(N)CCP(C)(=O)O)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4453.6	Standard polar	33892256
Bialaphos,2TBDMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3172.5	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3041.0	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #5	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3812.9	Standard polar	33892256
Bialaphos,2TBDMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3159.6	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3011.5	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #6	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	4204.7	Standard polar	33892256
Bialaphos,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3148.5	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3031.9	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4103.0	Standard polar	33892256
Bialaphos,2TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3153.6	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3077.3	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	4085.1	Standard polar	33892256
Bialaphos,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3152.0	Semi standard non polar	33892256
Bialaphos,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3093.0	Standard non polar	33892256
Bialaphos,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4102.9	Standard polar	33892256
Bialaphos,3TBDMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3383.1	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3210.8	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #1	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3519.6	Standard polar	33892256
Bialaphos,3TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3501.9	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3285.2	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #10	CC(NC(=O)C(C)NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3641.5	Standard polar	33892256
Bialaphos,3TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.7	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3241.3	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #11	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3888.7	Standard polar	33892256
Bialaphos,3TBDMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3352.6	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.4	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #12	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3829.9	Standard polar	33892256
Bialaphos,3TBDMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3438.2	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3336.5	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #13	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3866.4	Standard polar	33892256
Bialaphos,3TBDMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3463.1	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3342.1	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #14	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3899.0	Standard polar	33892256
Bialaphos,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3351.2	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3214.6	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3838.3	Standard polar	33892256
Bialaphos,3TBDMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.4	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3223.5	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #3	CC(NC(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.4	Standard polar	33892256
Bialaphos,3TBDMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3350.6	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3279.9	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #4	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3751.6	Standard polar	33892256
Bialaphos,3TBDMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3433.0	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3306.0	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #5	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3798.1	Standard polar	33892256
Bialaphos,3TBDMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.5	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.0	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #6	CC(NC(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3751.1	Standard polar	33892256
Bialaphos,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	3309.1	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	3298.5	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O)[Si](C)(C)C(C)(C)C	4072.4	Standard polar	33892256
Bialaphos,3TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3395.1	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3236.0	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #8	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3582.2	Standard polar	33892256
Bialaphos,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3412.3	Semi standard non polar	33892256
Bialaphos,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3245.4	Standard non polar	33892256
Bialaphos,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3599.1	Standard polar	33892256
Bialaphos,4TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3595.6	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3416.6	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3371.4	Standard polar	33892256
Bialaphos,4TBDMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3735.4	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3478.1	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #10	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O	3490.0	Standard polar	33892256
Bialaphos,4TBDMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3684.7	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3562.0	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #11	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3664.9	Standard polar	33892256
Bialaphos,4TBDMS,isomer #2	CC(NC(=O)C(CCP(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)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3697.3	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #2	CC(NC(=O)C(CCP(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)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3438.3	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #2	CC(NC(=O)C(CCP(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)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	3401.8	Standard polar	33892256
Bialaphos,4TBDMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.2	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.5	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #3	CC(NC(=O)C(CCP(C)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3368.3	Standard polar	33892256
Bialaphos,4TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.3	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.7	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #4	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CCP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3717.7	Standard polar	33892256
Bialaphos,4TBDMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.9	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.8	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #5	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(C)(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.8	Standard polar	33892256
Bialaphos,4TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3672.6	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3513.2	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3575.2	Standard polar	33892256
Bialaphos,4TBDMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.1	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.9	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #7	CC(NC(=O)C(CCP(C)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.5	Standard polar	33892256
Bialaphos,4TBDMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3597.3	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3461.9	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #8	CC(C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3448.8	Standard polar	33892256
Bialaphos,4TBDMS,isomer #9	CC(NC(=O)C(CCP(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(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3709.2	Semi standard non polar	33892256
Bialaphos,4TBDMS,isomer #9	CC(NC(=O)C(CCP(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(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3481.0	Standard non polar	33892256
Bialaphos,4TBDMS,isomer #9	CC(NC(=O)C(CCP(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(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	3462.5	Standard polar	33892256
Bialaphos,5TBDMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3776.6	Semi standard non polar	33892256
Bialaphos,5TBDMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3646.2	Standard non polar	33892256
Bialaphos,5TBDMS,isomer #1	CC(C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CCP(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	3311.0	Standard polar	33892256
Bialaphos,5TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3937.1	Semi standard non polar	33892256
Bialaphos,5TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3646.4	Standard non polar	33892256
Bialaphos,5TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(CCP(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)C(=O)O[Si](C)(C)C(C)(C)C	3335.9	Standard polar	33892256
Bialaphos,5TBDMS,isomer #3	CC(NC(=O)C(CCP(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(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3918.4	Semi standard non polar	33892256
Bialaphos,5TBDMS,isomer #3	CC(NC(=O)C(CCP(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(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3662.2	Standard non polar	33892256
Bialaphos,5TBDMS,isomer #3	CC(NC(=O)C(CCP(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(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.6	Standard polar	33892256
Bialaphos,5TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3899.5	Semi standard non polar	33892256
Bialaphos,5TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3760.7	Standard non polar	33892256
Bialaphos,5TBDMS,isomer #4	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3473.5	Standard polar	33892256
Bialaphos,5TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3925.1	Semi standard non polar	33892256
Bialaphos,5TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3707.3	Standard non polar	33892256
Bialaphos,5TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(C)N(C(=O)C(CCP(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)[Si](C)(C)C(C)(C)C	3408.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-4961000000-8ff67e6dfdfa65d82d47	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bialaphos GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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 - Bialaphos 10V, Negative-QTOF	splash10-0fk9-0009000000-1f62c45c43f3f0193acf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bialaphos 20V, Negative-QTOF	splash10-004r-9442000000-923f5a2c0b84e5de18ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bialaphos 40V, Negative-QTOF	splash10-004i-9500000000-28dd41c229d1c4a41f4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bialaphos 10V, Positive-QTOF	splash10-05g0-0479000000-08dd223b1195f5b1c739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bialaphos 20V, Positive-QTOF	splash10-000i-0910000000-f763443b6043c847302f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bialaphos 40V, Positive-QTOF	splash10-052o-9500000000-505e2f787ded650662f3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

104343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bialaphos

METLIN ID

Not Available

PubChem Compound

116733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Bialaphos (HMDB0249177)

MOL for HMDB0249177 (Bialaphos)

3D MOL for HMDB0249177 (Bialaphos)

3D SDF for HMDB0249177 (Bialaphos)

3D-SDF for HMDB0249177 (Bialaphos)

PDB for HMDB0249177 (Bialaphos)

3D PDB for HMDB0249177 (Bialaphos)

SMILES for HMDB0249177 (Bialaphos)

INCHI for HMDB0249177 (Bialaphos)

Structure for HMDB0249177 (Bialaphos)

3D Structure for HMDB0249177 (Bialaphos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra