Showing metabocard for Fe(III)-{di[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine} (MMDBc0055981)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:12:25 UTC
Update Date2022-08-12 20:09:31 UTC
Metabolite IDMMDBc0055981
Metabolite Identification
Common NameFe(III)-{di[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine}
Descriptioniron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-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)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055c79c6f9910>


  Mrv1652306172222122D          

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M  END
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3D MOL for #<Metabolite:0x000055c79c6f9910>

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3D SDF for #<Metabolite:0x000055c79c6f9910>

  Mrv1652306172222122D          

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 47 26  1  0  0  0  0
 27 48  1  6  0  0  0
 28 49  1  6  0  0  0
 29 50  1  6  0  0  0
 31 51  1  4  0  0  0
 32 52  1  4  0  0  0
 33 53  1  4  0  0  0
 54 34  2  0  0  0  0
 55 34  1  0  0  0  0
 56 35  2  0  0  0  0
 57 36  2  0  0  0  0
 58 11  1  0  0  0  0
 58 36  1  0  0  0  0
 59 12  1  0  0  0  0
 59 35  1  0  0  0  0
 60 23  1  0  0  0  0
 60 30  1  0  0  0  0
 17 62  1  6  0  0  0
 18 63  1  6  0  0  0
 19 64  1  1  0  0  0
 23 65  1  6  0  0  0
 27 66  1  1  0  0  0
 28 67  1  6  0  0  0
 29 68  1  1  0  0  0
 30 69  1  6  0  0  0
M  CHG  8  42  -1  43  -1  44  -1  45  -1  46  -1  47  -1  51  -1  61   3
M  END
> <DATABASE_ID>
MMDBc0055981

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC=C1)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/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-7/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1

> <INCHI_KEY>
RMPVXFYPPIKQLJ-LNWNQGHSSA-G

> <FORMULA>
C36H32FeN3O21

> <MOLECULAR_WEIGHT>
898.499

> <EXACT_MASS>
898.08996

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
76.85409753532693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
1.301241075333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.4496973775605255

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8282835807079016

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658258190636

> <JCHEM_POLAR_SURFACE_AREA>
439.2400000000001

> <JCHEM_REFRACTIVITY>
269.9024

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x000055c79c6f9910>
Download
PDB for #<Metabolite:0x000055c79c6f9910>
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     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -14.670   8.470   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -14.670  11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -21.339   9.240   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -16.004  10.780   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   61 Fe   UNK     0     -22.673  10.010   0.000  0.00  0.00          Fe+3
HETATM   62  H   UNK     0     -12.003  10.010   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.002   7.700   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7   13   16                                                       
CONECT    8   13   22                                                       
CONECT    9   17   40                                                       
CONECT   10   23   41                                                       
CONECT   11   18   58                                                       
CONECT   12   19   59                                                       
CONECT   13    7    8   30                                                  
CONECT   14    3   24   31                                                  
CONECT   15    4   25   32                                                  
CONECT   16    7   26   33                                                  
CONECT   17    9   35   37   62                                             
CONECT   18   11   34   38   63                                             
CONECT   19   12   36   39   64                                             
CONECT   20    5   24   42                                                  
CONECT   21    6   25   43                                                  
CONECT   22    8   26   44                                                  
CONECT   23   10   27   60   65                                             
CONECT   24   14   20   45                                                  
CONECT   25   15   21   46                                                  
CONECT   26   16   22   47                                                  
CONECT   27   23   28   48   66                                             
CONECT   28   27   29   49   67                                             
CONECT   29   28   30   50   68                                             
CONECT   30   13   29   60   69                                             
CONECT   31   14   37   51                                                  
CONECT   32   15   39   52                                                  
CONECT   33   16   38   53                                                  
CONECT   34   18   54   55                                                  
CONECT   35   17   56   59                                                  
CONECT   36   19   57   58                                                  
CONECT   37   17   31                                                       
CONECT   38   18   33                                                       
CONECT   39   19   32                                                       
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   36                                                            
CONECT   58   11   36                                                       
CONECT   59   12   35                                                       
CONECT   60   23   30                                                       
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   23                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

Download
3D PDB for #<Metabolite:0x000055c79c6f9910>
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SMILES for #<Metabolite:0x000055c79c6f9910>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC=C1)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:0x000055c79c6f9910>
InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-7/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1
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Synonyms
ValueSource
Iron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidic acidGenerator
Molecular FormulaC36H32FeN3O21
Average Mass898.499
Monoisotopic Mass898.08996
IUPAC Nameiron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate
Traditional Nameiron(3+) ion N-[(2S)-1-[(2S)-3-[(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]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate
CAS Registry NumberNot Available
SMILES
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC=C1)C(=O)OC[C@]([H])(N=C(O)C1=C([O-])C([O-])=CC=C1)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/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-7/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1
InChI KeyRMPVXFYPPIKQLJ-LNWNQGHSSA-G