MiMeDB: Showing metabocard for A-500359 E (MMDBc0006802)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:12:12 UTC

Update Date

2022-08-31 06:26:07 UTC

Metabolite ID

MMDBc0006802

Metabolite Identification

Common Name

A-500359 E

Description

A-500359 E belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on A-500359 E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102122D          

 41 43  0  0  1  0            999 V2000
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    2.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8421    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5118    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0275    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    4.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    5.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    3.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    3.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    3.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    2.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 15 21  1  6  0  0  0
 21 18  1  0  0  0  0
  6 22  1  6  0  0  0
 23  8  1  0  0  0  0
  9 24  1  6  0  0  0
 10 25  1  1  0  0  0
 26 14  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 29  1  1  0  0  0  0
 11 29  1  1  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 13 33  1  6  0  0  0
 17 33  1  1  0  0  0
  6 34  1  1  0  0  0
  9 35  1  6  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
 12 38  1  1  0  0  0
 13 39  1  1  0  0  0
 15 40  1  1  0  0  0
 17 41  1  6  0  0  0
M  END


  Mrv1652305152102122D          

 41 43  0  0  1  0            999 V2000
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    2.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8421    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5118    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0275    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    4.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    5.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    3.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    3.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    3.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    2.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 15 21  1  6  0  0  0
 21 18  1  0  0  0  0
  6 22  1  6  0  0  0
 23  8  1  0  0  0  0
  9 24  1  6  0  0  0
 10 25  1  1  0  0  0
 26 14  1  0  0  0  0
 27 16  2  0  0  0  0
 28 18  2  0  0  0  0
 29  1  1  0  0  0  0
 11 29  1  1  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 13 33  1  6  0  0  0
 17 33  1  1  0  0  0
  6 34  1  1  0  0  0
  9 35  1  6  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
 12 38  1  1  0  0  0
 13 39  1  1  0  0  0
 15 40  1  1  0  0  0
 17 41  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006802

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O[C@]1([H])OC(=C[C@@]([H])(O)[C@]1([H])O)C(=O)OC)(C(O)=N)[C@@]1([H])O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O12/c1-29-11-10(25)15(21-4-3-8(23)20-18(21)28)32-12(11)13(14(19)26)33-17-9(24)6(22)5-7(31-17)16(27)30-2/h3-6,9-13,15,17,22,24-25H,1-2H3,(H2,19,26)(H,20,23,28)/t6-,9+,10-,11+,12+,13+,15-,17+/m1/s1

> <INCHI_KEY>
PURGDQCDJJEGGD-HXZZQYQQSA-N

> <FORMULA>
C18H23N3O12

> <MOLECULAR_WEIGHT>
473.391

> <EXACT_MASS>
473.128173193

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41529530608094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(2S,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.679347277247425

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.460658319026473

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.59381694908134

> <JCHEM_PKA_STRONGEST_BASIC>
11.748076722962717

> <JCHEM_POLAR_SURFACE_AREA>
220.88999999999996

> <JCHEM_REFRACTIVITY>
113.638

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(2S,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic 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       7.803   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.654   9.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.581   1.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.676   3.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.780   6.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.459   5.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.635   7.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   0.478   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005   4.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.715   5.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.223   5.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.759   6.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.439   7.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.239   4.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.955   9.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.150   5.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.518   1.562   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.974   8.138   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.423   0.317   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       8.144   2.969   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.604   4.016   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.860  -0.768   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.325   3.064   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.180   6.156   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.583   8.693   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.420   9.566   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.986   1.401   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.469   8.125   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.189  10.120   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.829   7.107   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.699   4.215   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.614   5.125   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.139   3.540   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.315   6.077   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.956   7.201   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.097   7.284   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.134   4.591   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.294   6.632   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.540   2.843   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.470   4.095   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    4    8                                                       
CONECT    4    3   21                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9   22   34                                             
CONECT    7    5   16   31                                                  
CONECT    8    3   20   23                                                  
CONECT    9    6   17   24   35                                             
CONECT   10   11   15   25   36                                             
CONECT   11   10   12   29   37                                             
CONECT   12   11   13   32   38                                             
CONECT   13   12   14   33   39                                             
CONECT   14   13   19   26                                                  
CONECT   15   10   21   32   40                                             
CONECT   16    7   27   30                                                  
CONECT   17    9   31   33   41                                             
CONECT   18   20   21   28                                                  
CONECT   19   14                                                            
CONECT   20    8   18                                                       
CONECT   21    4   15   18                                                  
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   14                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29    1   11                                                       
CONECT   30    2   16                                                       
CONECT   31    7   17                                                       
CONECT   32   12   15                                                       
CONECT   33   13   17                                                       
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₁₈H₂₃N₃O₁₂

Average Mass

473.391

Monoisotopic Mass

473.128173193

IUPAC Name

(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(2S,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid

Traditional Name

(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(2S,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O[C@]1([H])OC(=C[C@@]([H])(O)[C@]1([H])O)C(=O)OC)(C(O)=N)[C@@]1([H])O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])OC

InChI Identifier

InChI=1S/C18H23N3O12/c1-29-11-10(25)15(21-4-3-8(23)20-18(21)28)32-12(11)13(14(19)26)33-17-9(24)6(22)5-7(31-17)16(27)30-2/h3-6,9-13,15,17,22,24-25H,1-2H3,(H2,19,26)(H,20,23,28)/t6-,9+,10-,11+,12+,13+,15-,17+/m1/s1

InChI Key

PURGDQCDJJEGGD-HXZZQYQQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Disaccharide
N-glycosyl compound
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Urea
Secondary alcohol
Lactam
Primary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.68 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-4.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	11.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.64 m³·mol⁻¹	ChemAxon
Polarizability	43.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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
Bacteria	Actinobacteria	1		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

78436984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584820

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 A-500359 E (MMDBc0006802)

MOL for #<Metabolite:0x00007fdb2ea42d68>

3D MOL for #<Metabolite:0x00007fdb2ea42d68>

3D SDF for #<Metabolite:0x00007fdb2ea42d68>

3D-SDF for #<Metabolite:0x00007fdb2ea42d68>

PDB for #<Metabolite:0x00007fdb2ea42d68>

3D PDB for #<Metabolite:0x00007fdb2ea42d68>

SMILES for #<Metabolite:0x00007fdb2ea42d68>

INCHI for #<Metabolite:0x00007fdb2ea42d68>

Structure for #<Metabolite:0x00007fdb2ea42d68>

3D Structure for #<Metabolite:0x00007fdb2ea42d68>