MiMeDB: Showing metabocard for Rhizobactin 1021 (MMDBc0014256)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:20:32 UTC

Update Date

2022-08-31 06:37:25 UTC

Metabolite ID

MMDBc0014256

Metabolite Identification

Common Name

Rhizobactin 1021

Description

rhizobactin 1021 belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on rhizobactin 1021.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107202D          

 39 38  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -8.1099    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
    2.4750    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
    3.9039    1.4289    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
    5.3329    1.4289    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
    8.2717   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1914    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
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -2.2836    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
   11.5717   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 19  2  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  4  0  0  0
 25 20  2  0  0  0  0
 26 14  1  4  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38  9  1  0  0  0  0
 39 12  1  0  0  0  0
M  END


  Mrv1652305152107202D          

 39 38  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -8.1099    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
    2.4750    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
    3.9039    1.4289    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
    5.3329    1.4289    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
    8.2717   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1914    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
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -2.2836    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
   11.5717   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 19  2  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  4  0  0  0
 25 20  2  0  0  0  0
 26 14  1  4  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38  9  1  0  0  0  0
 39 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014256

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCC)=C(\[H])C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+

> <INCHI_KEY>
WRSKPFYPBJAAEG-FMIVXFBMSA-N

> <FORMULA>
C24H42N4O9

> <MOLECULAR_WEIGHT>
530.619

> <EXACT_MASS>
530.295178948

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.7334851572699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxydec-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-1.6415955396820454

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6410015414314363

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9897763486451083

> <JCHEM_PKA_STRONGEST_BASIC>
6.353844098712359

> <JCHEM_POLAR_SURFACE_AREA>
203.78999999999996

> <JCHEM_REFRACTIVITY>
136.0795

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxydec-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.440 -15.138   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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.440  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.623   0.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.623  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.289   1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.750  -5.803   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.290  -4.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -13.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.980  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.957  -3.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.830  -5.803   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.290  -5.803   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.440  -7.136   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.957  -1.953   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      15.440 -12.471   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      15.289   2.667   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      13.130 -13.805   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.750  -8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.623  -4.263   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.600  -4.469   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.600  -7.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.290  -7.343   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.980 -12.471   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      11.288   4.977   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.622   1.127   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12   38                                                  
CONECT   10   13   15                                                       
CONECT   11   14   16                                                       
CONECT   12    9   22   39                                                  
CONECT   13   10   25                                                       
CONECT   14   11   26                                                       
CONECT   15   10   27                                                       
CONECT   16   11   28                                                       
CONECT   17   20   24                                                       
CONECT   18   21   24                                                       
CONECT   19    2   27   29                                                  
CONECT   20   17   25   30                                                  
CONECT   21   18   26   31                                                  
CONECT   22   12   28   32                                                  
CONECT   23   24   33   34                                                  
CONECT   24   17   18   23   35                                             
CONECT   25   13   20                                                       
CONECT   26   14   21                                                       
CONECT   27   15   19   36                                                  
CONECT   28   16   22   37                                                  
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

Synonyms

Value	Source
Rhizobactin-1021	ChEBI

Molecular Formula

C₂₄H₄₂N₄O₉

Average Mass

530.619

Monoisotopic Mass

530.295178948

IUPAC Name

2-hydroxy-3-({3-[(2E)-N-hydroxydec-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

Traditional Name

2-hydroxy-3-({3-[(2E)-N-hydroxydec-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-({[3-(N-hydroxyacetamido)propyl]-C-hydroxycarbonimidoyl}methyl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=C(\[H])C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+

InChI Key

WRSKPFYPBJAAEG-FMIVXFBMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Acetohydroxamic acid
Acetamide
Tertiary alcohol
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:74252 )
hydroxamic acid (CHEBI:74252 )
hydroxy monocarboxylic acid (CHEBI:74252 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	1.45	ALOGPS
logP	-1.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	6.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.79 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	136.08 m³·mol⁻¹	ChemAxon
Polarizability	56.73 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

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	Proteobacteria	1		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

29368224

KEGG Compound ID

Not Available

BioCyc ID

CPD-1021

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581041

PDB ID

Not Available

ChEBI ID

74252

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 Rhizobactin 1021 (MMDBc0014256)

MOL for #<Metabolite:0x00007fecf00642f0>

3D MOL for #<Metabolite:0x00007fecf00642f0>

3D SDF for #<Metabolite:0x00007fecf00642f0>

3D-SDF for #<Metabolite:0x00007fecf00642f0>

PDB for #<Metabolite:0x00007fecf00642f0>

3D PDB for #<Metabolite:0x00007fecf00642f0>

SMILES for #<Metabolite:0x00007fecf00642f0>

INCHI for #<Metabolite:0x00007fecf00642f0>

Structure for #<Metabolite:0x00007fecf00642f0>

3D Structure for #<Metabolite:0x00007fecf00642f0>