NP-MRD: Showing NP-Card for Vibrioferrin (NP0022594)

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Record Information

Version

2.0

Created at

2021-01-06 07:47:10 UTC

Updated at

2021-07-15 17:39:28 UTC

NP-MRD ID

NP0022594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vibrioferrin

Provided By

NPAtlas

Description

Vibrioferrin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Vibrioferrin is found in Vibrio parahaemolyticus. Vibrioferrin was first documented in 1994 (PMID: 7961600). Based on a literature review a small amount of articles have been published on vibrioferrin (PMID: 10553685) (PMID: 14617658) (PMID: 17116982) (PMID: 19821595).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105363D          

 52 52  0  0  0  0            999 V2000
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   -3.1683   -0.6710    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105363D          

 52 52  0  0  0  0            999 V2000
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    4.4151   -1.9470    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    1.9213   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.2926   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    0.9829   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -0.7327   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394    2.3625    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -2.1996    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 21  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@](O[H])(C(=O)O[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N1C(=O)C([H])([H])C([H])([H])[C@@]1(O[H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16+/m0/s1

> <INCHI_KEY>
IGQXNKDXMPSELX-BIAKFKOBSA-N

> <FORMULA>
C16H22N2O12

> <MOLECULAR_WEIGHT>
434.354

> <EXACT_MASS>
434.117274156

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.824493010270345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-{2-[(2S)-2-[(2R)-2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl]propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.8170272633333333

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4205727682499867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8155825968280617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.079893449777862

> <JCHEM_POLAR_SURFACE_AREA>
228.06999999999996

> <JCHEM_REFRACTIVITY>
90.35869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{2-[(2S)-2-[(2R)-2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl]propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -2.9204   -2.0265   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -0.6710    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8527    0.0160    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    0.7652    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.1265   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.5089   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.1274    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.7162    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.5623   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -0.1666   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    1.2073   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    0.2895    0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0587    1.0349    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.8344   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.3202   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -1.1308   -2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    0.9817   -2.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.2044    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    0.0843    2.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.9608    1.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.0636   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.5592   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.7137   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    0.8540   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    0.3333   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    0.4661    0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3861    1.8144    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.3867    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805    0.1221    2.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -1.7528    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -2.6833    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.8016   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.3634    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -0.8968    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.7723   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.2446   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.6201   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.2373    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.9861    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    2.1030    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    1.6233   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    1.9429   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.4516   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.4373   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.3015   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -1.9470    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    1.9213   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.2926   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    0.9829   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -0.7327   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394    2.3625    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -2.1996    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 28 30  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.920  -2.026  -0.032  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.168  -0.671   0.644  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.853   0.016   0.639  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.584   0.765   1.611  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.899  -0.127  -0.388  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.373   0.509  -0.438  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.232   0.127   0.743  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.489   0.716   0.752  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.442   0.562  -0.211  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.184  -0.167  -1.196  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.784   1.207  -0.176  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.855   0.290   0.299  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.059   1.035   0.279  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.057  -0.834  -0.678  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.473  -0.320  -1.992  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.496  -1.131  -2.965  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.844   0.982  -2.255  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.598  -0.204   1.674  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.425   0.084   2.572  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.494  -0.961   1.998  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.202   0.064  -0.027  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.292   0.559  -1.353  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.297   0.714  -2.103  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.718   0.854  -1.692  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.479   0.333  -0.513  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.463   0.466   0.612  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.386   1.814   0.953  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.801  -0.387   1.753  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.981   0.122   2.883  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.929  -1.753   1.613  0.00  0.00           O+0
HETATM   31  H   UNK     0      -3.749  -2.683   0.225  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.970  -1.802  -1.132  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.933  -2.363   0.295  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.430  -0.897   1.684  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.178  -0.772  -1.184  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.896   0.245  -1.358  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.179   1.620  -0.366  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.682   0.237   1.694  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.401  -0.986   0.641  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.713   2.103   0.503  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.958   1.623  -1.178  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.939   1.943  -0.040  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.894  -1.452  -0.280  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.135  -1.437  -0.823  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.793   1.302  -2.378  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.415  -1.947   1.913  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.883   1.921  -1.887  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.019   0.293  -2.591  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.355   0.983  -0.289  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.771  -0.733  -0.652  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.839   2.362   0.283  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.713  -2.200   1.156  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   21   34                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   35                                                  
CONECT    6    5    7   36   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40   41                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   42                                                       
CONECT   14   12   15   43   44                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   45                                                       
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   46                                                       
CONECT   21    2   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   47   48                                             
CONECT   25   24   26   49   50                                             
CONECT   26   25   27   28   21                                             
CONECT   27   26   51                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   52                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
   -2.9204   -2.0265   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -0.6710    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8527    0.0160    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    0.7652    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.1265   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.5089   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.1274    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.7162    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.5623   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -0.1666   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    1.2073   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    0.2895    0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0587    1.0349    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.8344   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725   -0.3202   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -1.1308   -2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    0.9817   -2.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.2044    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    0.0843    2.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.9608    1.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.0636   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.5592   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.7137   -2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178    0.8540   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    0.3333   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    0.4661    0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3861    1.8144    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.3867    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805    0.1221    2.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -1.7528    1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -2.6833    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.8016   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.3634    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -0.8968    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.7723   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.2446   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.6201   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.2373    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.9861    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    2.1030    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    1.6233   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    1.9429   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.4516   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.4373   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.3015   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -1.9470    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    1.9213   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187    0.2926   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3547    0.9829   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -0.7327   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394    2.3625    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -2.1996    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 28 30  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 20 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 30 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂N₂O₁₂

Average Mass

434.3540 Da

Monoisotopic Mass

434.11727 Da

IUPAC Name

(2R)-2-(2-{2-[(2S)-2-[(2R)-2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl]propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

Traditional Name

(2R)-2-(2-{2-[(2S)-2-[(2R)-2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl]propanamido]ethoxy}-2-oxoethyl)-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)C[C@](O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1

InChI Key

IGQXNKDXMPSELX-BIAKFKOBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vibrio parahaemolyticus	NPAtlas	7961600

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-2.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	228.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.36 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024673

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029220

Chemspider ID

9277261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11102119

PDB ID

Not Available

ChEBI ID

84585

Good Scents ID

Not Available

References

General References

Yamamoto S, Okujo N, Yoshida T, Matsuura S, Shinoda S: Structure and iron transport activity of vibrioferrin, a new siderophore of Vibrio parahaemolyticus. J Biochem. 1994 May;115(5):868-74. doi: 10.1093/oxfordjournals.jbchem.a124432. [PubMed:7961600 ]
Yamamoto S, Okujo N, Miyoshi S, Shinoda S, Narimatsu S: Siderophore production of Vibrio parahaemolyticus strains from different sources. Microbiol Immunol. 1999;43(9):909-12. doi: 10.1111/j.1348-0421.1999.tb01227.x. [PubMed:10553685 ]
Tanabe T, Funahashi T, Nakao H, Miyoshi S, Shinoda S, Yamamoto S: Identification and characterization of genes required for biosynthesis and transport of the siderophore vibrioferrin in Vibrio parahaemolyticus. J Bacteriol. 2003 Dec;185(23):6938-49. doi: 10.1128/JB.185.23.6938-6949.2003. [PubMed:14617658 ]
Tanabe T, Nakao H, Kuroda T, Tsuchiya T, Yamamoto S: Involvement of the Vibrio parahaemolyticus pvsC gene in export of the siderophore vibrioferrin. Microbiol Immunol. 2006;50(11):871-6. [PubMed:17116982 ]
Amin SA, Green DH, Kupper FC, Carrano CJ: Vibrioferrin, an unusual marine siderophore: iron binding, photochemistry, and biological implications. Inorg Chem. 2009 Dec 7;48(23):11451-8. doi: 10.1021/ic9016883. [PubMed:19821595 ]

Showing NP-Card for Vibrioferrin (NP0022594)

MOL for NP0022594 (Vibrioferrin)

3D MOL for NP0022594 (Vibrioferrin)

3D SDF for NP0022594 (Vibrioferrin)

3D-SDF for NP0022594 (Vibrioferrin)

PDB for NP0022594 (Vibrioferrin)

3D PDB for NP0022594 (Vibrioferrin)

SMILES for NP0022594 (Vibrioferrin)

INCHI for NP0022594 (Vibrioferrin)

Structure for NP0022594 (Vibrioferrin)

3D Structure for NP0022594 (Vibrioferrin)