MiMeDB: Showing metabocard for Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2} (MMDBc0055982)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:27 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055982

Metabolite Identification

Common Name

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

Description

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-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(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-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 85 88  0  0  1  0            999 V2000
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
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 71 36  1  0  0  0  0
 18 73  1  6  0  0  0
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 35 84  1  6  0  0  0
 36 85  1  6  0  0  0
M  CHG  8  49  -1  50  -1  51  -1  52  -1  53  -1  54  -1  61  -1  72   3
M  END


  Mrv1652306172222122D          

 85 88  0  0  1  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  2  0  0  0  0
 22  6  2  0  0  0  0
 23  7  2  0  0  0  0
 24  9  1  1  0  0  0
 25 10  1  1  0  0  0
 26 15  2  0  0  0  0
 26 21  1  0  0  0  0
 27 16  2  0  0  0  0
 27 22  1  0  0  0  0
 28 17  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 13  1  1  0  0  0
 35 33  1  0  0  0  0
 36 14  1  1  0  0  0
 36 34  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 19  1  0  0  0  0
 41 18  1  0  0  0  0
 42 20  1  0  0  0  0
 18 43  1  6  0  0  0
 43 37  2  0  0  0  0
 19 44  1  6  0  0  0
 44 38  2  0  0  0  0
 20 45  1  1  0  0  0
 45 39  2  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 52 26  1  0  0  0  0
 53 27  1  0  0  0  0
 54 28  1  0  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 31 57  1  1  0  0  0
 32 58  1  6  0  0  0
 33 59  1  1  0  0  0
 34 60  1  6  0  0  0
 37 61  1  4  0  0  0
 38 62  1  4  0  0  0
 39 63  1  4  0  0  0
 64 40  2  0  0  0  0
 65 40  1  0  0  0  0
 66 41  2  0  0  0  0
 67 42  2  0  0  0  0
 68 11  1  0  0  0  0
 68 42  1  0  0  0  0
 69 12  1  0  0  0  0
 69 41  1  0  0  0  0
 70 24  1  0  0  0  0
 70 35  1  0  0  0  0
 71 25  1  0  0  0  0
 71 36  1  0  0  0  0
 18 73  1  6  0  0  0
 19 74  1  6  0  0  0
 20 75  1  1  0  0  0
 24 76  1  6  0  0  0
 25 77  1  6  0  0  0
 29 78  1  1  0  0  0
 30 79  1  1  0  0  0
 31 80  1  6  0  0  0
 32 81  1  6  0  0  0
 33 82  1  1  0  0  0
 34 83  1  1  0  0  0
 35 84  1  6  0  0  0
 36 85  1  6  0  0  0
M  CHG  8  49  -1  50  -1  51  -1  52  -1  53  -1  54  -1  61  -1  72   3
M  END
> <DATABASE_ID>
MMDBc0055982

> <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@]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/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-7/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1

> <INCHI_KEY>
TVPDLHGLFXAKQV-GYQOYKAHSA-G

> <FORMULA>
C42H42FeN3O26

> <MOLECULAR_WEIGHT>
1060.64

> <EXACT_MASS>
1060.142784

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
90.93019724422511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <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-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
-1.4560798296666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.439802386327133

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.817441039268833

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
529.3900000000002

> <JCHEM_REFRACTIVITY>
303.0206999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <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-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      12.003   8.470   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   72 Fe   UNK     0      -9.336  10.010   0.000  0.00  0.00          Fe+3
HETATM   73  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.336  10.010   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.669  16.940   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.004  -1.540   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      17.338   0.770   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.002  16.940   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.668  19.250   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.335  16.940   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   15                                                       
CONECT    3    1   21                                                       
CONECT    4   13   16                                                       
CONECT    5   14   17                                                       
CONECT    6   13   22                                                       
CONECT    7   14   23                                                       
CONECT    8   18   46                                                       
CONECT    9   24   47                                                       
CONECT   10   25   48                                                       
CONECT   11   19   68                                                       
CONECT   12   20   69                                                       
CONECT   13    4    6   35                                                  
CONECT   14    5    7   36                                                  
CONECT   15    2   26   37                                                  
CONECT   16    4   27   38                                                  
CONECT   17    5   28   39                                                  
CONECT   18    8   41   43   73                                             
CONECT   19   11   40   44   74                                             
CONECT   20   12   42   45   75                                             
CONECT   21    3   26   49                                                  
CONECT   22    6   27   50                                                  
CONECT   23    7   28   51                                                  
CONECT   24    9   29   70   76                                             
CONECT   25   10   30   71   77                                             
CONECT   26   15   21   52                                                  
CONECT   27   16   22   53                                                  
CONECT   28   17   23   54                                                  
CONECT   29   24   31   55   78                                             
CONECT   30   25   32   56   79                                             
CONECT   31   29   33   57   80                                             
CONECT   32   30   34   58   81                                             
CONECT   33   31   35   59   82                                             
CONECT   34   32   36   60   83                                             
CONECT   35   13   33   70   84                                             
CONECT   36   14   34   71   85                                             
CONECT   37   15   43   61                                                  
CONECT   38   16   44   62                                                  
CONECT   39   17   45   63                                                  
CONECT   40   19   64   65                                                  
CONECT   41   18   66   69                                                  
CONECT   42   20   67   68                                                  
CONECT   43   18   37                                                       
CONECT   44   19   38                                                       
CONECT   45   20   39                                                       
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   11   42                                                       
CONECT   69   12   41                                                       
CONECT   70   24   35                                                       
CONECT   71   25   36                                                       
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

Synonyms

Value	Source
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-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidic acid	Generator

Molecular Formula

C₄₂H₄₂FeN₃O₂₆

Average Mass

1060.64

Monoisotopic Mass

1060.142784

IUPAC Name

Traditional Name

CAS Registry Number

Not 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@]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/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-7/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1

InChI Key

TVPDLHGLFXAKQV-GYQOYKAHSA-G

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Glycodepsipeptides

Alternative Parents

Substituents

Glycodepsipeptide
Phenolic glycoside
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Serine or derivatives
Glycosyl compound
C-glycosyl compound
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Phenoxide
Beta-hydroxy acid
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organic transition metal salt
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-1.5	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	529.39 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	303.02 m³·mol⁻¹	ChemAxon
Polarizability	90.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0017061	Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin	Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}	Iron(III) salmochelin esterase	Ester hydrolysis	RHEA	34755880
MMDBr0017063	Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}	Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2	Iron(III) salmochelin esterase	Ester hydrolysis	RHEA	34755880
MMDBr0017064	Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}	Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine}	Iron(III) salmochelin esterase	Ester hydrolysis	RHEA	34755880

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	Human ; Human feces

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2} (MMDBc0055982)

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Structure for #<Metabolite:0x000055c79c5092b8>

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