MiMeDB: Showing metabocard for Desferrioxamine G (MMDBc0024665)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:28:27 UTC

Update Date

2025-10-07 16:07:28 UTC

Metabolite ID

MMDBc0024665

Metabolite Identification

Common Name

Desferrioxamine G

Description

Desferrioxamine G is a siderophore, a class of compounds that chelate iron and are produced by certain microorganisms. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152116282D          

 43 42  0  0  0  0            999 V2000
  -14.6210    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6197    1.4289    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
  -14.6210    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    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
  -13.9065    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9052    1.8414    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
  -12.4776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.8414    0.0000 C   0  0  0  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
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3355    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0487    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
  -13.9065    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    1.4289    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
  -11.7631    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1921    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    1.4289    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
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3355    8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1921    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0487    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4776    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  4  0  0  0
 29 22  2  0  0  0  0
 30 18  1  4  0  0  0
 30 23  2  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 26  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 25  2  0  0  0  0
 38 26  2  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
M  END


  Mrv1652305152116282D          

 43 42  0  0  0  0            999 V2000
  -14.6210    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6197    1.4289    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
  -14.6210    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    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
  -13.9065    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9052    1.8414    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
  -12.4776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4776    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.8414    0.0000 C   0  0  0  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
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3355    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0487    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
  -13.9065    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    1.4289    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
  -11.7631    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1921    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    1.4289    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
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3355    8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1921    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0487    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4776    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  4  0  0  0
 29 22  2  0  0  0  0
 30 18  1  4  0  0  0
 30 23  2  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 26  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 25  2  0  0  0  0
 38 26  2  0  0  0  0
 39 27  2  0  0  0  0
 40 27  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024665

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)

> <INCHI_KEY>
MIVGUYBAQIHKPJ-UHFFFAOYSA-N

> <FORMULA>
C27H50N6O10

> <MOLECULAR_WEIGHT>
618.729

> <EXACT_MASS>
618.358841834

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.00526716509468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-3.7648319996495223

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.606638861989292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7511728783672953

> <JCHEM_PKA_STRONGEST_BASIC>
10.225132713278228

> <JCHEM_POLAR_SURFACE_AREA>
250.11999999999995

> <JCHEM_REFRACTIVITY>
156.88750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic 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     -27.293  12.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.957   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.293  14.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.290   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.959  11.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.623   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.292   5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -23.292   7.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.288   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -28.626  14.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.624   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.959  10.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.289   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.958   4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.621   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -24.625   8.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.622   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -28.626  16.527   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -21.958   3.437   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -7.287   2.667   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -24.625   9.597   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -13.956   3.437   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.715   2.667   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0     -20.624   5.747   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.621   4.977   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -25.959   7.287   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -12.622   1.127   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.383   3.437   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.049   1.127   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -23.292  10.367   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.956   4.977   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   16                                                       
CONECT    5    2   17                                                       
CONECT    6    3   18                                                       
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9    3   21                                                       
CONECT   10   12   22                                                       
CONECT   11   13   23                                                       
CONECT   12   10   24                                                       
CONECT   13   11   25                                                       
CONECT   14   15   26                                                       
CONECT   15   14   27                                                       
CONECT   16    4   28                                                       
CONECT   17    5   29                                                       
CONECT   18    6   30                                                       
CONECT   19    7   31                                                       
CONECT   20    8   32                                                       
CONECT   21    9   33                                                       
CONECT   22   10   29   34                                                  
CONECT   23   11   30   35                                                  
CONECT   24   12   31   36                                                  
CONECT   25   13   32   37                                                  
CONECT   26   14   33   38                                                  
CONECT   27   15   39   40                                                  
CONECT   28   16                                                            
CONECT   29   17   22                                                       
CONECT   30   18   23                                                       
CONECT   31   19   24   41                                                  
CONECT   32   20   25   42                                                  
CONECT   33   21   26   43                                                  
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   27                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₅₀N₆O₁₀

Average Mass

618.729

Monoisotopic Mass

618.358841834

IUPAC Name

3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

Traditional Name

3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)

InChI Key

MIVGUYBAQIHKPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Fatty acid
Straight chain fatty acid
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Amino acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:50439 )
acyclic desferrioxamine (CHEBI:50439 )
a hydroxamate siderophore (CPD-11956 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-3.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	250.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	156.89 m³·mol⁻¹	ChemAxon
Polarizability	67.01 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	444.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	368.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	351.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	377.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	303.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	159.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	961.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	864.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	276.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	192.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	382.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	162.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	169.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	206.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	648.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	127.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	298.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1076.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	766.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Desferrioxamine G_TMS_1	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard non polar	2025-10-23	1324.09
Gas Chromatography	Desferrioxamine G_TMS_2	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(=O)O	standard non polar	2025-10-23	1981.37
Gas Chromatography	Desferrioxamine G_TMS_3	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN	standard non polar	2025-10-23	3312.63
Gas Chromatography	Desferrioxamine G_TMS_4	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard non polar	2025-10-23	2827.4
Gas Chromatography	Desferrioxamine G_TMS_5	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1661.41
Gas Chromatography	Desferrioxamine G_TMS_6	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	1783.94
Gas Chromatography	Desferrioxamine G_TMS_7	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1661.83
Gas Chromatography	Desferrioxamine G_TMS_8	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	1340.04
Gas Chromatography	Desferrioxamine G_TMS_9	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1516.28
Gas Chromatography	Desferrioxamine G_TMS_10	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C	standard non polar	2025-10-23	725.569
Gas Chromatography	Desferrioxamine G_TMS_11	C[Si](C)(C)N(CCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2436.59
Gas Chromatography	Desferrioxamine G_TMS_12	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2339.93
Gas Chromatography	Desferrioxamine G_TMS_13	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2331.58
Gas Chromatography	Desferrioxamine G_TMS_14	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	895.868
Gas Chromatography	Desferrioxamine G_TMS_15	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard non polar	2025-10-23	1610.94
Gas Chromatography	Desferrioxamine G_TMS_16	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2684.8
Gas Chromatography	Desferrioxamine G_TMS_17	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)=NCCCCCN(O)C(=O)CCC(=O)O	standard non polar	2025-10-23	1648.88
Gas Chromatography	Desferrioxamine G_TMS_18	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1101.84
Gas Chromatography	Desferrioxamine G_TMS_1	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard polar	2025-10-23	2558.13
Gas Chromatography	Desferrioxamine G_TMS_2	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(=O)O	standard polar	2025-10-23	3336.73
Gas Chromatography	Desferrioxamine G_TMS_3	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN	standard polar	2025-10-23	3290.55
Gas Chromatography	Desferrioxamine G_TMS_4	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard polar	2025-10-23	1622.38
Gas Chromatography	Desferrioxamine G_TMS_5	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3832.01
Gas Chromatography	Desferrioxamine G_TMS_6	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN)O[Si](C)(C)C	standard polar	2025-10-23	1641.88
Gas Chromatography	Desferrioxamine G_TMS_7	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1202.37
Gas Chromatography	Desferrioxamine G_TMS_8	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)O[Si](C)(C)C	standard polar	2025-10-23	741.158
Gas Chromatography	Desferrioxamine G_TMS_9	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1928.26
Gas Chromatography	Desferrioxamine G_TMS_10	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C	standard polar	2025-10-23	2945.83
Gas Chromatography	Desferrioxamine G_TMS_11	C[Si](C)(C)N(CCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O)[Si](C)(C)C	standard polar	2025-10-23	1645.56
Gas Chromatography	Desferrioxamine G_TMS_12	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN=C(CCC(=O)N(O)CCCCCN)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2923.58
Gas Chromatography	Desferrioxamine G_TMS_13	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1052.91
Gas Chromatography	Desferrioxamine G_TMS_14	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	792.696
Gas Chromatography	Desferrioxamine G_TMS_15	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=O)O	standard polar	2025-10-23	2639.24
Gas Chromatography	Desferrioxamine G_TMS_16	C[Si](C)(C)NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(=NCCCCCN(O)C(=O)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1203.32
Gas Chromatography	Desferrioxamine G_TMS_17	C[Si](C)(C)OC(CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)=NCCCCCN(O)C(=O)CCC(=O)O	standard polar	2025-10-23	1813.02
Gas Chromatography	Desferrioxamine G_TMS_18	C[Si](C)(C)OC(=O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3232.96

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Proteobacteria	3	Human ; Human feces; Human sputum; Human mucosa; Human subgingival plaque	Metabolic reconstruction; Microbial culture
Bacteria/Eubacteria	Proteobacteria	7	Human ; Human feces; Human sputum; Human mucosa; Human subgingival plaque	Metabolic reconstruction; Microbial culture
Bacteria/Eubacteria	Actinobacteria	75	Human	Microbial culture
Bacteria	Actinobacteria	40	Human	Microbial culture
Bacteria/Eubacteria	Bacteroidetes	1		Microbial culture

Exposure Sources

Other Exposures

Source Type	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

9619796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11444934

PDB ID

Not Available

ChEBI ID

50439

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

MIVGUYBAQIHKPJ-UHFFFAOYSA-N

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 Desferrioxamine G (MMDBc0024665)

MOL for #<Metabolite:0x000056432377cc90>

3D MOL for #<Metabolite:0x000056432377cc90>

3D SDF for #<Metabolite:0x000056432377cc90>

3D-SDF for #<Metabolite:0x000056432377cc90>

PDB for #<Metabolite:0x000056432377cc90>

3D PDB for #<Metabolite:0x000056432377cc90>

SMILES for #<Metabolite:0x000056432377cc90>

INCHI for #<Metabolite:0x000056432377cc90>

Structure for #<Metabolite:0x000056432377cc90>

3D Structure for #<Metabolite:0x000056432377cc90>