Showing metabocard for Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2 (MMDBc0055980)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:12:24 UTC
Update Date2022-08-12 20:09:31 UTC
Metabolite IDMMDBc0055980
Metabolite Identification
Common NameFe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2
Descriptioniron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. Based on a literature review very few articles have been published on iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71c80f88>


  Mrv1652306172222122D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb71c80f88>

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3D SDF for #<Metabolite:0x00007fdb71c80f88>

  Mrv1652306172222122D          

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 14 58  1  1  0  0  0
 17 59  1  6  0  0  0
 18 60  1  6  0  0  0
 21 61  1  1  0  0  0
 22 62  1  1  0  0  0
 23 63  1  6  0  0  0
 24 64  1  6  0  0  0
 25 65  1  1  0  0  0
 26 66  1  1  0  0  0
 27 67  1  6  0  0  0
 28 68  1  6  0  0  0
M  CHG  6  38  -1  39  -1  40  -1  41  -1  48  -1  56   3
M  END
> <DATABASE_ID>
MMDBc0055980

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-5/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1

> <INCHI_KEY>
GCFJENJKAKJHRU-YOSWHHHASA-I

> <FORMULA>
C32H35FeN2O21

> <MOLECULAR_WEIGHT>
839.471

> <EXACT_MASS>
839.109264

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.450589486138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate

> <JCHEM_LOGP>
-3.0304241979999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.659714132839775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8639846895216934

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3396581866556945

> <JCHEM_POLAR_SURFACE_AREA>
424.3800000000001

> <JCHEM_REFRACTIVITY>
228.77350000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb71c80f88>
Download
PDB for #<Metabolite:0x00007fdb71c80f88>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -8.002  15.400   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -0.000  15.400   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      -5.335  12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  26.180   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.337  16.940   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       4.001  19.250   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0     -10.669  26.180   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.337  24.640   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.337  21.560   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  16.940   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335  16.940   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.336  22.330   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   56 Fe   UNK     0     -14.670  16.170   0.000  0.00  0.00          Fe+3
HETATM   57  H   UNK     0      -5.335  13.860   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.667  13.860   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.336  25.410   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.003  25.410   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.669  13.860   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.669  23.100   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.002  13.860   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -13.337  23.100   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.336  16.170   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -12.003  20.790   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.668  16.170   0.000  0.00  0.00           H+0
CONECT    1    9   11                                                       
CONECT    2   10   12                                                       
CONECT    3    9   15                                                       
CONECT    4   10   16                                                       
CONECT    5   13   35                                                       
CONECT    6   17   36                                                       
CONECT    7   18   37                                                       
CONECT    8   14   53                                                       
CONECT    9    1    3   27                                                  
CONECT   10    2    4   28                                                  
CONECT   11    1   19   29                                                  
CONECT   12    2   20   30                                                  
CONECT   13    5   32   33   57                                             
CONECT   14    8   31   34   58                                             
CONECT   15    3   19   38                                                  
CONECT   16    4   20   39                                                  
CONECT   17    6   21   54   59                                             
CONECT   18    7   22   55   60                                             
CONECT   19   11   15   40                                                  
CONECT   20   12   16   41                                                  
CONECT   21   17   23   42   61                                             
CONECT   22   18   24   43   62                                             
CONECT   23   21   25   44   63                                             
CONECT   24   22   26   45   64                                             
CONECT   25   23   27   46   65                                             
CONECT   26   24   28   47   66                                             
CONECT   27    9   25   54   67                                             
CONECT   28   10   26   55   68                                             
CONECT   29   11   33   48                                                  
CONECT   30   12   34   49                                                  
CONECT   31   14   50   51                                                  
CONECT   32   13   52   53                                                  
CONECT   33   13   29                                                       
CONECT   34   14   30                                                       
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53    8   32                                                       
CONECT   54   17   27                                                       
CONECT   55   18   28                                                       
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007fdb71c80f88>
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SMILES for #<Metabolite:0x00007fdb71c80f88>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
Download
INCHI for #<Metabolite:0x00007fdb71c80f88>
InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-5/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1
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Synonyms
ValueSource
Iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acidGenerator
Molecular FormulaC32H35FeN2O21
Average Mass839.471
Monoisotopic Mass839.109264
IUPAC Nameiron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate
Traditional Nameiron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidate
CAS Registry NumberNot Available
SMILES
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-5/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1
InChI KeyGCFJENJKAKJHRU-YOSWHHHASA-I