MiMeDB: Showing metabocard for Fumonisin AK1 (MMDBc0016101)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:48:49 UTC

Update Date

2022-08-31 06:40:33 UTC

Metabolite ID

MMDBc0016101

Metabolite Identification

Common Name

Fumonisin AK1

Description

4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on 4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108482D          

 42 41  0  0  0  0            999 V2000
    2.8796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    4.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9809    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    5.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  4  0  0  0
 32 23  2  0  0  0  0
 33 21  2  0  0  0  0
 34 23  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 28  1  0  0  0  0
 42 29  1  0  0  0  0
M  END


  Mrv1652305152108482D          

 42 41  0  0  0  0            999 V2000
    2.8796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    4.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9809    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    5.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  4  0  0  0
 32 23  2  0  0  0  0
 33 21  2  0  0  0  0
 34 23  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 28  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016101

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H55NO10/c1-7-8-11-20(3)30(39)28(42-29(38)17-24(31(40)41)16-21(4)33)15-19(2)14-25(35)12-9-10-13-26(36)18-27(37)22(5)32-23(6)34/h19-20,22,24-28,35-37H,7-18H2,1-6H3,(H,32,34)(H,40,41)

> <INCHI_KEY>
VNYJDROZXKTDTM-UHFFFAOYSA-N

> <FORMULA>
C31H55NO10

> <MOLECULAR_WEIGHT>
601.778

> <EXACT_MASS>
601.382596975

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.45645637982955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.0597372713452886

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.3231520565948625

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357044072323593

> <JCHEM_PKA_STRONGEST_BASIC>
3.687159791109004

> <JCHEM_POLAR_SURFACE_AREA>
191.01999999999998

> <JCHEM_REFRACTIVITY>
157.54210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       5.375  16.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.293  10.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.042  10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.710   8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.630  10.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.297  10.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.042  15.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.042  13.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.628   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.962   8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.708  13.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.294   8.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.295   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.627   8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.040   8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.043   8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.375   8.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.963   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.293   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.708  11.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.376   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.630   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.297   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.709   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.961   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.629   8.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.296   8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.374   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.042   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.374  10.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.709  10.876   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -15.964   8.566   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       9.376  10.876   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -18.631   8.566   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.961  10.876   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.629   7.026   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.296   7.026   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.947  10.582   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.040  11.646   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.375  11.646   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.043  11.646   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.708   8.566   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7    1    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    8   20                                                       
CONECT   12    9   25                                                       
CONECT   13   10   26                                                       
CONECT   14   19   25                                                       
CONECT   15   19   28                                                       
CONECT   16   21   24                                                       
CONECT   17   24   29                                                       
CONECT   18   26   27                                                       
CONECT   19    2   14   15                                                  
CONECT   20    3   11   30                                                  
CONECT   21    4   16   33                                                  
CONECT   22    5   27   32                                                  
CONECT   23    6   32   34                                                  
CONECT   24   16   17   31                                                  
CONECT   25   12   14   35                                                  
CONECT   26   13   18   36                                                  
CONECT   27   18   22   37                                                  
CONECT   28   15   30   42                                                  
CONECT   29   17   38   42                                                  
CONECT   30   20   28   39                                                  
CONECT   31   24   40   41                                                  
CONECT   32   22   23                                                       
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   31                                                            
CONECT   42   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Value	Source
4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoate	Generator

Molecular Formula

C₃₁H₅₅NO₁₀

Average Mass

601.778

Monoisotopic Mass

601.382596975

IUPAC Name

4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid

Traditional Name

4-oxo-2-[2-oxo-2-({11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethyl-6-oxoicosan-7-yl}oxy)ethyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N=C(C)O)OC(=O)CC(CC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C31H55NO10/c1-7-8-11-20(3)30(39)28(42-29(38)17-24(31(40)41)16-21(4)33)15-19(2)14-25(35)12-9-10-13-26(36)18-27(37)22(5)32-23(6)34/h19-20,22,24-28,35-37H,7-18H2,1-6H3,(H,32,34)(H,40,41)

InChI Key

VNYJDROZXKTDTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Branched fatty acid
Fatty acid ester
Alpha-acyloxy ketone
Short-chain keto acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.66	ALOGPS
logP	3.06	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.02 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	157.54 m³·mol⁻¹	ChemAxon
Polarizability	67.46 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_56) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587522

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Fumonisin AK1 (MMDBc0016101)

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