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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:41 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038753

Secondary Accession Numbers

HMDB38753

Metabolite Identification

Common Name

Distichonic acid B

Description

Distichonic acid B, also known as distichonate b, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Distichonic acid B has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make distichonic acid b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Distichonic acid B.

Structure

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

HMDB0038753
     RDKit          3D
Distichonic acid B
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.5184    1.9718   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.9728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.4648    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.3407    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.0716   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.6479    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.6559    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -0.6716   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.9319   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    0.1386   -1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.5733   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3592   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.2274   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.4108   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.2618    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.8193    1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.4383    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -2.2820   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -2.4969   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -3.3761   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858    1.0301    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3038    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7229    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.8199   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.4523   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.1142    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.4618    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.7064   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.9437    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.6614   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.8720    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5478   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.6052   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.3140   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.5301   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    1.5081   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.8540    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.1181   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END

  Mrv0541 05061310372D          

 20 19  0  0  0  0            999 V2000
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038753

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
MQDGZZFOZKWSKP-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O8

> <MOLECULAR_WEIGHT>
294.2585

> <EXACT_MASS>
294.106315562

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.509490958931508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-7.52201919387433

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8405133408277763

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0840391313947957

> <JCHEM_PKA_STRONGEST_BASIC>
9.918997684349073

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
61.8016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038753
     RDKit          3D
Distichonic acid B
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.5184    1.9718   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.9728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.4648    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.3407    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.0716   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.6479    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.6559    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -0.6716   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.9319   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    0.1386   -1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.5733   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3592   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.2274   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.4108   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.2618    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.8193    1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.4383    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -2.2820   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -2.4969   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -3.3761   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858    1.0301    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3038    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7229    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.8199   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.4523   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.1142    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.4618    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.7064   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.9437    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.6614   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.8720    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5478   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.6052   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.3140   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.5301   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    1.5081   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.8540    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.1181   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.359   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.026   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.693   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.358   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.027   1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.692   1.334   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.357   1.334   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.693   3.644   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.644   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.692   4.414   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.025   4.414   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.361   2.104   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.027  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   11                                                       
CONECT    3    5    7                                                       
CONECT    4    8   12                                                       
CONECT    5    3    9   11                                                  
CONECT    6    1   10   13                                                  
CONECT    7    3   12   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    5   17   18                                                  
CONECT   10    6   19   20                                                  
CONECT   11    2    5                                                       
CONECT   12    4    7                                                       
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0038753
HETATM    1  O1  UNL     1      -5.518   1.972  -0.395  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.456   0.973   0.363  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.592   0.465   0.942  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.142   0.341   0.631  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.133   1.072  -0.021  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.792   0.648   0.052  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.298   0.656   1.374  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.483  -0.672  -0.555  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.030  -0.932  -0.375  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.682   0.139  -1.038  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.930   0.573  -0.564  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.095  -0.359  -0.756  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.379   0.227  -0.211  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.724   1.411  -0.798  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.282   0.262   1.257  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.994  -0.819   1.855  1.00  0.00           O  
HETATM   17  O6  UNL     1       4.495   1.438   1.956  1.00  0.00           O  
HETATM   18  C10 UNL     1       0.364  -2.282  -0.914  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.111  -2.497  -1.882  1.00  0.00           O  
HETATM   20  O8  UNL     1      -0.202  -3.376  -0.286  1.00  0.00           O  
HETATM   21  H1  UNL     1      -7.186   1.030   1.543  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.931   0.304   1.717  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.228  -0.723   0.312  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.379   1.820  -0.662  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.165   1.452  -0.447  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.935   0.114   1.920  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.031  -1.462   0.010  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.664  -0.706  -1.636  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.226  -0.944   0.696  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.182   0.661  -1.742  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.817   0.872   0.508  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.178   1.548  -1.080  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.176  -0.605  -1.827  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.870  -1.314  -0.209  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.175  -0.530  -0.493  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.690   1.508  -0.995  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.423   1.854   1.884  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.690  -4.118  -0.759  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   18   29
CONECT   10   11   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   19   20
CONECT   20   38
END

HMDB0038753
     RDKit          3D
Distichonic acid B
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.5184    1.9718   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.9728    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.4648    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.3407    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.0716   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.6479    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.6559    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -0.6716   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.9319   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    0.1386   -1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.5733   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3592   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.2274   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.4108   -0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.2618    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.8193    1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.4383    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -2.2820   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -2.4969   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -3.3761   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858    1.0301    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.3038    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7229    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.8199   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.4523   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.1142    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.4618    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.7064   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.9437    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.6614   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.8720    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5478   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.6052   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.3140   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.5301   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    1.5081   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    1.8540    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.1181   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Distichonate b	Generator
4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoate	HMDB

Chemical Formula

C₁₀H₁₈N₂O₈

Average Molecular Weight

294.2585

Monoisotopic Molecular Weight

294.106315562

IUPAC Name

4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

Traditional Name

4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid

CAS Registry Number

84495-21-6

SMILES

OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)

InChI Key

MQDGZZFOZKWSKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Amino fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Fatty acyl
1,3-aminoalcohol
Secondary alcohol
Amino acid
Hemiaminal
Alkanolamine
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Organooxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038753)
Cytoplasm (HMDB: HMDB0038753)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038753)

Source

Exogenous

Exogenous (HMDB: HMDB0038753)

Food

Food (HMDB: HMDB0038753)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038753)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038753)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124 - 128 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-7.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	176.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	61.8 m³·mol⁻¹	ChemAxon
Polarizability	27.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.886	31661259
DarkChem	[M-H]-	165.243	31661259
DeepCCS	[M+H]+	159.537	30932474
DeepCCS	[M-H]-	157.18	30932474
DeepCCS	[M-2H]-	190.064	30932474
DeepCCS	[M+Na]+	165.631	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	159.1	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Distichonic acid B	OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O	3864.6	Standard polar	33892256
Distichonic acid B	OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O	2114.0	Standard non polar	33892256
Distichonic acid B	OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O	2673.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Distichonic acid B,1TMS,isomer #1	C[Si](C)(C)OC(CC(NCCC(O)C(=O)O)C(=O)O)NCC(=O)O	2668.0	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #2	C[Si](C)(C)OC(CCNC(CC(O)NCC(=O)O)C(=O)O)C(=O)O	2671.8	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O)NCC(=O)O)C(=O)O	2646.0	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O)C(=O)O	2666.6	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O	2671.7	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #6	C[Si](C)(C)N(CCC(O)C(=O)O)C(CC(O)NCC(=O)O)C(=O)O	2716.1	Semi standard non polar	33892256
Distichonic acid B,1TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(O)CC(NCCC(O)C(=O)O)C(=O)O	2717.5	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #1	C[Si](C)(C)OC(CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O)NCC(=O)O	2640.8	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #10	C[Si](C)(C)OC(CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2720.4	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #11	C[Si](C)(C)OC(CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O	2718.4	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #12	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O	2593.4	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C	2597.6	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C	2698.4	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	2690.9	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #16	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C	2595.8	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #17	C[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C)NCCC(O)C(=O)O	2710.0	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #18	C[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2713.6	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #19	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O)C(=O)O)[Si](C)(C)C	2712.1	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)CCNC(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O	2622.3	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #20	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2703.6	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #21	C[Si](C)(C)N(CC(=O)O)C(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2782.1	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C)NCCC(O)C(=O)O	2628.4	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O)C(=O)O)O[Si](C)(C)C	2610.9	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #5	C[Si](C)(C)OC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)NCC(=O)O	2735.1	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #6	C[Si](C)(C)OC(CC(NCCC(O)C(=O)O)C(=O)O)N(CC(=O)O)[Si](C)(C)C	2745.9	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #7	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2607.2	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O[Si](C)(C)C)C(=O)O	2614.3	Semi standard non polar	33892256
Distichonic acid B,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCNC(CC(O)NCC(=O)O)C(=O)O)O[Si](C)(C)C	2628.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCNC(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2577.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #10	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2535.1	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)NCCC(O)C(=O)O	2668.0	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2664.7	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2656.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #14	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2658.7	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #15	C[Si](C)(C)OC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2787.8	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #16	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2543.4	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #17	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2523.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C	2648.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #19	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2660.3	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O	2562.5	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2558.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O	2659.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2654.7	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2666.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2662.7	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #25	C[Si](C)(C)OC(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2783.4	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #26	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2524.7	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #27	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2640.0	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #28	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2649.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2635.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C	2555.1	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #30	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2636.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #31	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2736.8	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #32	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2642.1	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #33	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2642.2	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #34	C[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2753.1	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #35	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2750.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #4	C[Si](C)(C)OC(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)NCC(=O)O	2692.0	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #5	C[Si](C)(C)OC(CCNC(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O	2679.5	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2548.9	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)CCNC(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2546.6	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2663.4	Semi standard non polar	33892256
Distichonic acid B,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O	2650.4	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2526.7	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #10	C[Si](C)(C)OC(CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2771.2	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #11	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2513.0	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #12	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2602.7	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #13	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2619.6	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2623.0	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)CCNC(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2623.8	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2737.7	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #17	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2609.9	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #18	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2613.9	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2749.0	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2522.5	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #20	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2735.4	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #21	C[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2507.3	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #22	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2605.1	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #23	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2606.5	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #24	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2609.6	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #25	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2605.1	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #26	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2734.9	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2622.2	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCN(C(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2609.6	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2741.6	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCN(C(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2652.8	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2759.5	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #31	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2587.6	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #32	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2590.8	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #33	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2705.7	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2708.9	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #35	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2721.1	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCNC(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2647.4	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2531.1	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O	2642.4	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2649.4	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2627.5	Semi standard non polar	33892256
Distichonic acid B,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2647.4	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2521.7	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #10	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2713.1	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2573.5	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #12	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2566.6	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #13	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2674.8	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2693.5	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2699.7	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2564.2	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #17	C[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2570.2	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #18	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2686.8	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #19	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2677.2	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2594.0	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #20	C[Si](C)(C)OC(=O)C(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2692.5	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #21	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2656.0	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2593.0	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2598.3	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN(C(CC(NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2591.5	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2732.4	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2596.9	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #8	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2593.8	Semi standard non polar	33892256
Distichonic acid B,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2728.1	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2577.3	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2675.6	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2557.3	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2661.1	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2666.6	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2696.5	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2681.8	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCN(C(CC(O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2678.1	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2677.4	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2690.4	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2652.4	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2697.1	Standard non polar	33892256
Distichonic acid B,6TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2640.2	Semi standard non polar	33892256
Distichonic acid B,6TMS,isomer #7	C[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2702.5	Standard non polar	33892256
Distichonic acid B,7TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2664.0	Semi standard non polar	33892256
Distichonic acid B,7TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2756.0	Standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(NCCC(O)C(=O)O)C(=O)O)NCC(=O)O	2895.6	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCNC(CC(O)NCC(=O)O)C(=O)O)C(=O)O	2903.4	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O)NCC(=O)O)C(=O)O	2897.4	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O)C(=O)O	2922.2	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O	2924.1	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCC(O)C(=O)O)C(CC(O)NCC(=O)O)C(=O)O	2964.7	Semi standard non polar	33892256
Distichonic acid B,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(O)CC(NCCC(O)C(=O)O)C(=O)O	2958.1	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)NCC(=O)O	3070.1	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3179.7	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3170.2	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3121.1	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3090.5	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3174.9	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3158.3	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3105.8	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O)C(=O)O	3171.1	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3172.4	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3184.2	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3083.0	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3177.3	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3247.1	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)NCCC(O)C(=O)O	3075.2	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	3089.3	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)NCC(=O)O	3168.3	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CC(NCCC(O)C(=O)O)C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3206.6	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3090.6	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3069.5	Semi standard non polar	33892256
Distichonic acid B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CC(O)NCC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	3085.0	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3248.1	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3241.5	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O)C(=O)O	3369.1	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3333.1	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.0	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.5	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3452.3	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3250.8	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3257.6	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3354.0	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3355.8	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3234.4	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3243.7	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3338.2	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)NCC(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3341.1	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3358.7	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3344.9	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3450.8	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3253.0	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3362.9	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.8	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.1	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	3257.2	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3338.3	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3430.4	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.4	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3334.6	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3433.5	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.2	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)NCC(=O)O	3358.8	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCNC(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3365.9	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3267.3	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3238.6	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3352.7	Semi standard non polar	33892256
Distichonic acid B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3369.7	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3418.3	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCN(C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3663.8	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3411.9	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.2	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3527.7	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3519.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3538.1	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3651.1	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3506.8	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3641.4	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3405.5	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.4	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3407.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3515.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.1	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.1	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3523.2	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.3	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3515.9	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3522.5	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3642.4	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3542.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3642.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3505.0	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.3	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3630.5	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.7	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3618.5	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3537.6	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3437.0	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3534.2	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3531.1	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.4	Semi standard non polar	33892256
Distichonic acid B,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3541.1	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3540.5	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3848.9	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3673.0	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(C(=O)O)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3830.4	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3832.0	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3807.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3667.1	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CNC(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.6	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.1	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.5	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3820.5	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CN(C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3788.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3702.9	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3698.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3696.2	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3857.1	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CN(C(CC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.8	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CNC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Distichonic acid B,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3854.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Distichonic acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffx-6590000000-b4f3c67cd94f7b2d7184	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distichonic acid B GC-MS (5 TMS) - 70eV, Positive	splash10-000l-1022397000-d5e55849d1688e421977	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Distichonic acid B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 10V, Positive-QTOF	splash10-002b-1190000000-a7d17dfec9e45c2fc20c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 20V, Positive-QTOF	splash10-004i-7590000000-4870720a24717e4b02f7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 40V, Positive-QTOF	splash10-0ufr-7940000000-989577fe51ce7fdadbdb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 10V, Negative-QTOF	splash10-0007-0190000000-17e4f1077abc5f855e51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 20V, Negative-QTOF	splash10-007k-2490000000-4d9e5968e44fa3823004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 40V, Negative-QTOF	splash10-00di-9710000000-c0c55d51be025a68e261	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 10V, Positive-QTOF	splash10-0092-0190000000-bb29a4e4a4f3b3a6c8e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 20V, Positive-QTOF	splash10-0fn9-2790000000-7a1285f26c4006d69516	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 40V, Positive-QTOF	splash10-0fmi-6920000000-3d92e098b6d172aed716	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 10V, Negative-QTOF	splash10-009y-2190000000-1805e4c8965897410ca1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 20V, Negative-QTOF	splash10-00dj-6930000000-2cdb95f0c377a135da23	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Distichonic acid B 40V, Negative-QTOF	splash10-0g4j-3900000000-e92d98b56c31b4150155	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018165

KNApSAcK ID

C00058221

Chemspider ID

35014654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752452

PDB ID

Not Available

ChEBI ID

174106

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

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

Showing metabocard for Distichonic acid B (HMDB0038753)

MOL for HMDB0038753 (Distichonic acid B)

3D MOL for HMDB0038753 (Distichonic acid B)

3D SDF for HMDB0038753 (Distichonic acid B)

3D-SDF for HMDB0038753 (Distichonic acid B)

PDB for HMDB0038753 (Distichonic acid B)

3D PDB for HMDB0038753 (Distichonic acid B)

SMILES for HMDB0038753 (Distichonic acid B)

INCHI for HMDB0038753 (Distichonic acid B)

Structure for HMDB0038753 (Distichonic acid B)

3D Structure for HMDB0038753 (Distichonic acid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra