Hmdb loader

Showing metabocard for Fumonisin AK1 (HMDB0033397)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:06:56 UTC
Update Date2022-03-07 02:53:41 UTC
HMDB IDHMDB0033397
Secondary Accession Numbers
  • HMDB33397
Metabolite Identification
Common NameFumonisin AK1
DescriptionFumonisin AK1 belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Fumonisin AK1.
Structure
Data?1563862399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033397 (Fumonisin AK1)


  Mrv0541 02241210592D          

 42 41  0  0  0  0            999 V2000
    4.3099   -0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9503    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 41  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033397 (Fumonisin AK1)

HMDB0033397
     RDKit          3D
Fumonisin AK1
 95 94  0  0  0  0  0  0  0  0999 V2000
   -6.2111   -5.5428   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033397 (Fumonisin AK1)


  Mrv0541 02241210592D          

 42 41  0  0  0  0            999 V2000
    4.3099   -0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8926    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6796    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033397

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41)

> <INCHI_KEY>
QROJNSDGLZKJGS-UHFFFAOYSA-N

> <FORMULA>
C30H53NO11

> <MOLECULAR_WEIGHT>
603.7419

> <EXACT_MASS>
603.361861543

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3344402303809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
2.394280149333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.4457489425980885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.660807264051139

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45461577254981245

> <JCHEM_POLAR_SURFACE_AREA>
207.75999999999996

> <JCHEM_REFRACTIVITY>
153.46930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033397 (Fumonisin AK1)

HMDB0033397
     RDKit          3D
Fumonisin AK1
 95 94  0  0  0  0  0  0  0  0999 V2000
   -6.2111   -5.5428   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 95  1  0
M  END
Download

PDB for HMDB0033397 (Fumonisin AK1)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       8.045  -0.605   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.822  -1.372   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.901   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.621   0.923   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.241   1.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.241   3.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.315   4.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.349  -0.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.111   1.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.640   1.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.868   0.923   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.325  -0.605   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.890   2.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.515   1.229   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.138   1.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.515  -0.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.138  -1.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.242  -0.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.463  -1.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.843  -0.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.064  -1.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.444  -0.605   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.598   0.923   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.712   3.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.868   5.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.640   6.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.267   5.664   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.029  -0.762   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.258  -1.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.640  -3.058   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.267  -3.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.890  -3.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.515  -3.973   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.515  -5.502   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.138  -3.363   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.500  -6.425   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.418  -5.353   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.945  -5.807   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.133   0.482   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.621   0.085   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.735   1.970   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.884   0.933   0.000  0.00  0.00           O+0
CONECT    1    2   39                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   11                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11   29                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22    2   21   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   12   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37                                                            
CONECT   39    1   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   20                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END
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3D PDB for HMDB0033397 (Fumonisin AK1)

COMPND    HMDB0033397
HETATM    1  C1  UNL     1      -6.211  -5.543  -2.312  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.092  -4.259  -1.448  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.985  -3.434  -2.008  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.726  -2.139  -1.363  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.346  -2.100   0.073  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.338  -2.646   1.048  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.147  -0.641   0.406  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.914  -0.113   1.227  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.102   0.198  -0.197  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.857   0.177   0.592  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.133  -1.106   0.827  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.747  -1.712  -0.485  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.122  -0.661   1.608  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.009  -1.800   1.953  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.517  -2.520   0.917  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.145  -1.295   2.802  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.936  -0.270   2.092  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.614  -0.659   0.832  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.625  -1.774   0.970  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.252  -2.048  -0.370  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.332  -2.429  -1.343  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.030  -0.872  -0.917  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.157  -0.483   0.008  1.00  0.00           C  
HETATM   24  O4  UNL     1       8.049  -1.563   0.174  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.929   0.664  -0.630  1.00  0.00           C  
HETATM   26  C22 UNL     1       9.070   1.098   0.279  1.00  0.00           C  
HETATM   27  N1  UNL     1       7.007   1.768  -0.795  1.00  0.00           N  
HETATM   28  C23 UNL     1       6.695   2.316  -2.068  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.746   3.442  -2.152  1.00  0.00           C  
HETATM   30  O5  UNL     1       7.212   1.862  -3.129  1.00  0.00           O  
HETATM   31  O6  UNL     1      -3.596   1.573   0.007  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.833   2.396  -1.070  1.00  0.00           C  
HETATM   33  O7  UNL     1      -3.610   1.927  -2.218  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.340   3.807  -0.938  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.440   4.229   0.481  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.949   5.627   0.592  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.306   5.771   0.030  1.00  0.00           C  
HETATM   38  O8  UNL     1      -6.942   4.790  -0.381  1.00  0.00           O  
HETATM   39  O9  UNL     1      -6.935   7.020  -0.063  1.00  0.00           O  
HETATM   40  C30 UNL     1      -3.123   4.077   1.174  1.00  0.00           C  
HETATM   41  O10 UNL     1      -2.127   3.675   0.561  1.00  0.00           O  
HETATM   42  O11 UNL     1      -3.027   4.388   2.501  1.00  0.00           O  
HETATM   43  H1  UNL     1      -7.046  -5.420  -3.029  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.276  -5.675  -2.868  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.446  -6.403  -1.680  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.084  -3.779  -1.489  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.936  -4.594  -0.389  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.046  -4.049  -2.151  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.274  -3.211  -3.088  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.628  -1.469  -1.543  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.897  -1.592  -1.917  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.375  -2.621   0.229  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.321  -1.943   1.951  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.061  -3.616   1.509  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.370  -2.581   0.686  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.000   0.086  -1.272  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.127   0.863   0.048  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.032   0.741   1.549  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.741  -1.757   1.478  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.552  -1.556  -1.221  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.567  -2.810  -0.281  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.179  -1.338  -0.912  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.550   0.151   1.026  1.00  0.00           H  
HETATM   64  H22 UNL     1      -0.272  -0.231   2.551  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.395  -2.510   2.576  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.630  -3.487   1.099  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.779  -2.128   3.189  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.658  -0.804   3.689  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.725   0.126   2.784  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.335   0.653   1.840  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.886  -0.879   0.016  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.144   0.270   0.461  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.415  -1.424   1.662  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.189  -2.672   1.425  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.021  -2.873  -0.271  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.445  -2.660  -1.006  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.394   0.003  -1.122  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.518  -1.171  -1.887  1.00  0.00           H  
HETATM   79  H37 UNL     1       6.824  -0.166   0.998  1.00  0.00           H  
HETATM   80  H38 UNL     1       7.944  -2.243  -0.518  1.00  0.00           H  
HETATM   81  H39 UNL     1       8.329   0.307  -1.583  1.00  0.00           H  
HETATM   82  H40 UNL     1       9.975   1.225  -0.350  1.00  0.00           H  
HETATM   83  H41 UNL     1       8.781   2.046   0.768  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.197   0.295   1.042  1.00  0.00           H  
HETATM   85  H43 UNL     1       6.565   2.163   0.054  1.00  0.00           H  
HETATM   86  H44 UNL     1       5.765   4.054  -1.222  1.00  0.00           H  
HETATM   87  H45 UNL     1       6.016   4.068  -3.017  1.00  0.00           H  
HETATM   88  H46 UNL     1       4.722   3.029  -2.299  1.00  0.00           H  
HETATM   89  H47 UNL     1      -3.595   4.441  -1.477  1.00  0.00           H  
HETATM   90  H48 UNL     1      -5.263   3.866  -1.521  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.172   3.559   0.981  1.00  0.00           H  
HETATM   92  H50 UNL     1      -4.275   6.329   0.042  1.00  0.00           H  
HETATM   93  H51 UNL     1      -4.953   5.977   1.656  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.527   7.373   0.683  1.00  0.00           H  
HETATM   95  H53 UNL     1      -3.169   5.296   2.901  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6    7   52
CONECT    6   53   54   55
CONECT    7    8    8    9
CONECT    9   10   31   56
CONECT   10   11   57   58
CONECT   11   12   13   59
CONECT   12   60   61   62
CONECT   13   14   63   64
CONECT   14   15   16   65
CONECT   15   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   22   75
CONECT   21   76
CONECT   22   23   77   78
CONECT   23   24   25   79
CONECT   24   80
CONECT   25   26   27   81
CONECT   26   82   83   84
CONECT   27   28   85
CONECT   28   29   30   30
CONECT   29   86   87   88
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   89   90
CONECT   35   36   40   91
CONECT   36   37   92   93
CONECT   37   38   38   39
CONECT   39   94
CONECT   40   41   41   42
CONECT   42   95
END
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SMILES for HMDB0033397 (Fumonisin AK1)

CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O
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INCHI for HMDB0033397 (Fumonisin AK1)

InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]butanedioateHMDB
Chemical FormulaC30H53NO11
Average Molecular Weight603.7419
Monoisotopic Molecular Weight603.361861543
IUPAC Name2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid
Traditional Name2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid
CAS Registry Number170591-49-8
SMILES
CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41)
InChI KeyQROJNSDGLZKJGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Alpha-acyloxy ketone
  • Monosaccharide
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid
  • Polyol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP1.23ALOGPS
logP2.39ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area207.76 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity153.47 m³·mol⁻¹ChemAxon
Polarizability66.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+239.96631661259
DarkChem[M-H]-230.17531661259
DeepCCS[M+H]+239.13630932474
DeepCCS[M-H]-236.74130932474
DeepCCS[M-2H]-269.62330932474
DeepCCS[M+Na]+245.95830932474
AllCCS[M+H]+249.732859911
AllCCS[M+H-H2O]+248.732859911
AllCCS[M+NH4]+250.732859911
AllCCS[M+Na]+250.932859911
AllCCS[M-H]-244.332859911
AllCCS[M+Na-2H]-248.832859911
AllCCS[M+HCOO]-254.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fumonisin AK1CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O5462.6Standard polar33892256
Fumonisin AK1CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O3445.3Standard non polar33892256
Fumonisin AK1CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O4039.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fumonisin AK1,1TMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4395.3Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4384.1Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #3CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4361.3Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #4CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4356.7Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #5CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4360.1Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #6CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4415.6Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #7CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4394.4Semi standard non polar33892256
Fumonisin AK1,1TMS,isomer #8CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4333.8Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4282.6Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #10CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4265.5Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #11CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4338.3Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #12CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4318.1Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #13CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4239.4Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #14CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4198.4Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #15CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4227.3Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #16CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4316.0Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #17CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4286.0Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #18CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4246.9Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #19CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4229.1Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4239.1Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #20CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4336.4Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #21CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4309.2Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #22CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4230.4Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #23CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4348.7Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #24CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4328.3Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #25CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4238.4Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #26CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4332.2Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #27CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4314.5Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #3CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4249.6Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #4CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4281.2Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #5CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4355.5Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #6CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4333.7Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #7CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4239.7Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #8CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4253.9Semi standard non polar33892256
Fumonisin AK1,2TMS,isomer #9CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4234.1Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4123.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #10CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4193.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #11CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4159.8Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #12CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4106.3Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #13CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4233.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #14CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4209.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #15CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4131.4Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #16CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4262.7Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #17CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4245.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #18CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4148.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #19CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4257.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4090.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #20CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4242.8Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #21CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4072.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #22CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4109.7Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #23CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4234.8Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #24CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4218.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #25CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4182.0Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #26CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4087.4Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #27CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4212.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #28CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4188.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #29CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4128.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #3CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4124.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #30CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4242.1Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #31CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4224.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #32CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4147.0Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #33CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4260.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #34CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4243.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #35CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4055.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #36CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4184.1Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #37CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4166.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #38CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4137.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #39CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4213.4Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #4CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4248.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #40CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4198.1Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #41CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4161.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #42CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4276.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #43CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4256.0Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #44CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4228.0Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #45CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4217.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #46CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4132.6Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #47CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4255.3Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #48CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4236.1Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #49CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4262.9Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #5CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4227.3Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #50CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4248.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #6CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4153.5Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #7CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4052.8Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #8CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4088.2Semi standard non polar33892256
Fumonisin AK1,3TMS,isomer #9CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4213.5Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O3971.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #10CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4130.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #11CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4126.5Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #12CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4072.7Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #13CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4194.8Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #14CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4190.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #15CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3954.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #16CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4077.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #17CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4074.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #18CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4063.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #19CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4102.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C3988.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #20CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4102.0Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #21CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4079.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #22CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4207.7Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #23CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4196.7Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #24CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4138.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #25CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4132.0Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #26CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4067.5Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #27CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4180.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #28CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4168.5Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #29CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4194.8Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #3CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4136.7Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #30CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4184.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #31CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3967.7Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #32CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4094.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #33CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4090.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #34CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4075.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #35CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4119.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #36CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4120.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #37CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4093.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #38CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4226.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #39CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4215.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #4CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4126.8Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #40CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4115.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #41CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4113.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #42CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4063.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #43CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4178.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #44CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4165.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #45CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4193.2Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #46CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4180.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #47CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4080.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #48CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4089.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #49CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4064.9Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #5CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4112.0Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #50CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4185.5Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #51CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4172.4Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #52CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4204.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #53CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C4193.8Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #54CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4185.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #55CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4174.3Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #6CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3991.0Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #7CCCCC(C)C(O[Si](C)(C)C)=C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4109.1Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #8CCCCC(C)=C(O[Si](C)(C)C)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4097.6Semi standard non polar33892256
Fumonisin AK1,4TMS,isomer #9CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C)C(=O)O4061.8Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4654.5Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4637.4Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #3CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4614.7Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #4CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4649.7Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #5CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4652.8Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #6CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4672.3Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #7CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4673.0Semi standard non polar33892256
Fumonisin AK1,1TBDMS,isomer #8CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4627.6Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #1CCCCC(C)C(=O)C(CC(C)CC(CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4771.4Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #10CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4786.6Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #11CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4801.2Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #12CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4814.0Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #13CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4791.7Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #14CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4728.2Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #15CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4735.9Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #16CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4764.4Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #17CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O4775.2Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #18CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4786.3Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #19CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4787.7Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #2CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4716.7Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #20CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4831.8Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #21CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4830.4Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #22CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4791.0Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #23CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4835.8Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #24CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4836.7Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #25CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4793.8Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #26CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4816.0Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #27CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4836.4Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #3CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4796.2Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #4CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4808.3Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #5CCCCC(C)C(O[Si](C)(C)C(C)(C)C)=C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4830.6Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #6CCCCC(C)=C(O[Si](C)(C)C(C)(C)C)C(CC(C)CC(CCCCC(O)CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4838.0Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #7CCCCC(C)C(=O)C(CC(C)CC(CCCCC(O)CC(O)C(C)N(C(C)=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4789.0Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #8CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O[Si](C)(C)C(C)(C)C)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O4738.4Semi standard non polar33892256
Fumonisin AK1,2TBDMS,isomer #9CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(CC(O)C(C)NC(C)=O)O[Si](C)(C)C(C)(C)C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4773.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-8935260000-a136a41b9b495f2e57f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (1 TMS) - 70eV, Positivesplash10-03ei-9703034000-21edb5b7430a15945e3a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fumonisin AK1 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 10V, Positive-QTOFsplash10-014u-0100190000-0bc68b93f45f70c4c5e82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 20V, Positive-QTOFsplash10-00ko-2200390000-5d71112b59a99a80f3042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 40V, Positive-QTOFsplash10-000f-9310310000-26448d30be46409a00e72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 10V, Negative-QTOFsplash10-0kc6-0300292000-a4da2d9e035013f20fdd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 20V, Negative-QTOFsplash10-002f-4600490000-ed7db7c03f32673703342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 40V, Negative-QTOFsplash10-0a4l-9500410000-96ca825835928d2193512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 10V, Negative-QTOFsplash10-115c-3100294000-b6bc8ab0f994a271aad42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 20V, Negative-QTOFsplash10-0a4i-5900530000-a1d6aa539b5ffba91fbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 40V, Negative-QTOFsplash10-0a4l-9402100000-554a478e2681c62bdf0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 10V, Positive-QTOFsplash10-0f79-0021094000-292cf07ed90f67a0e0442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 20V, Positive-QTOFsplash10-02ti-5201591000-90033d8b7bba26668e262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fumonisin AK1 40V, Positive-QTOFsplash10-07bf-9311100000-e433a367c642ce531fdb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011431
KNApSAcK IDNot Available
Chemspider ID35013599
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101683947
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .