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
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:12:27 UTC
Update Date2022-08-12 20:09:31 UTC
Metabolite IDMMDBc0055982
Metabolite Identification
Common NameFe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}
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-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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b6abe5598>


  Mrv1652306172222122D          

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M  CHG  8  49  -1  50  -1  51  -1  52  -1  53  -1  54  -1  61  -1  72   3
M  END
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3D MOL for #<Metabolite:0x0000556b6abe5598>

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3D SDF for #<Metabolite:0x0000556b6abe5598>

  Mrv1652306172222122D          

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    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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

$$$$

Download
3D-SDF for #<Metabolite:0x0000556b6abe5598>
Download
PDB for #<Metabolite:0x0000556b6abe5598>
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

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3D PDB for #<Metabolite:0x0000556b6abe5598>
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SMILES for #<Metabolite:0x0000556b6abe5598>
[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
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INCHI for #<Metabolite:0x0000556b6abe5598>
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
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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-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 acidGenerator
Molecular FormulaC42H42FeN3O26
Average Mass1060.64
Monoisotopic Mass1060.142784
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-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
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-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
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@]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 KeyTVPDLHGLFXAKQV-GYQOYKAHSA-G