MiMeDB: Showing metabocard for AAL-Toxin (MMDBc0003863)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:07:30 UTC

Update Date

2022-08-31 06:21:33 UTC

Metabolite ID

MMDBc0003863

Metabolite Identification

Common Name

AAL-Toxin

Description

AAL-Toxin 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 a significant number of articles have been published on AAL-Toxin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100072D          

 44 43  0  0  1  0            999 V2000
    0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
 36 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  1  0  0  0
 20 42  1  6  0  0  0
 43 21  1  0  0  0  0
 44 24  1  0  0  0  0
M  END


  Mrv1652305152100072D          

 44 43  0  0  1  0            999 V2000
    0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 20 29  1  6  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
 36 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  1  0  0  0
 20 42  1  6  0  0  0
 43 21  1  0  0  0  0
 44 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003863

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CCCCC[C@@]([H])(O)[C@@]([H])(O)C[C@]([H])(O)CN)CC([H])(O)C([H])(OC(=O)CC([H])(CC(O)=O)C(O)=O)C([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H47NO10/c1-4-16(3)24(36-23(33)12-17(25(34)35)11-22(31)32)21(30)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-30H,4-14,26H2,1-3H3,(H,31,32)(H,34,35)/t15?,16?,17?,18-,19+,20-,21?,24?/m0/s1

> <INCHI_KEY>
DOFQASYPBACFKP-UMSUPTIDSA-N

> <FORMULA>
C25H47NO10

> <MOLECULAR_WEIGHT>
521.648

> <EXACT_MASS>
521.319996717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86067834712791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[(13R,14S,16S)-17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl]oxy}-2-oxoethyl)butanedioic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-1.4243775299910577

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.179262584309889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6765302649360754

> <JCHEM_PKA_STRONGEST_BASIC>
9.288231469946558

> <JCHEM_POLAR_SURFACE_AREA>
207.83999999999997

> <JCHEM_REFRACTIVITY>
130.89119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[(13R,14S,16S)-17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl]oxy}-2-oxoethyl)butanedioic 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       0.715   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.049   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.382   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.715   5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.050   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.717   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.384   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.718   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.719   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.386   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.048   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.053   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.052   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.385   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      20.720   3.437   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      18.053   4.977   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.052   1.127   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.385   4.977   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.287   2.667   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.954   4.977   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.619   4.977   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.953   5.747   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.620   5.747   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       7.383   1.897   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.048   6.517   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.286   1.897   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      18.053   1.897   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      14.052   4.207   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.385   1.897   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.382   4.207   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.715   4.207   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    1   16                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   15                                                       
CONECT    9    7   19                                                       
CONECT   10   15   21                                                       
CONECT   11   17   22                                                       
CONECT   12   17   23                                                       
CONECT   13   18   20                                                       
CONECT   14   18   26                                                       
CONECT   15    2    8   10   37                                             
CONECT   16    3    4   24   38                                             
CONECT   17   11   12   25   39                                             
CONECT   18   13   14   27   40                                             
CONECT   19    9   20   28   41                                             
CONECT   20   13   19   29   42                                             
CONECT   21   10   24   30   43                                             
CONECT   22   11   31   32                                                  
CONECT   23   12   33   36                                                  
CONECT   24   16   21   36   44                                             
CONECT   25   17   34   35                                                  
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   25                                                            
CONECT   35   25                                                            
CONECT   36   23   24                                                       
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₇NO₁₀

Average Mass

521.648

Monoisotopic Mass

521.319996717

IUPAC Name

2-(2-{[(13R,14S,16S)-17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

2-(2-{[(13R,14S,16S)-17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCCCC[C@@]([H])(O)[C@@]([H])(O)C[C@]([H])(O)CN)CC([H])(O)C([H])(OC(=O)CC([H])(CC(O)=O)C(O)=O)C([H])(C)CC

InChI Identifier

InChI=1S/C25H47NO10/c1-4-16(3)24(36-23(33)12-17(25(34)35)11-22(31)32)21(30)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-30H,4-14,26H2,1-3H3,(H,31,32)(H,34,35)/t15?,16?,17?,18-,19+,20-,21?,24?/m0/s1

InChI Key

DOFQASYPBACFKP-UMSUPTIDSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Polyol
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
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	0.13 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-1.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	207.84 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	130.89 m³·mol⁻¹	ChemAxon
Polarizability	56.86 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_5_19) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	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; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

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

78445645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583962

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 AAL-Toxin (MMDBc0003863)

MOL for #<Metabolite:0x00007fdb59780168>

3D MOL for #<Metabolite:0x00007fdb59780168>

3D SDF for #<Metabolite:0x00007fdb59780168>

3D-SDF for #<Metabolite:0x00007fdb59780168>

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3D Structure for #<Metabolite:0x00007fdb59780168>