MiMeDB: Showing metabocard for Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin (MMDBc0055985)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:33 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055985

Metabolite Identification

Common Name

Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin

Description

iron(3+) ion 3-{[(3S,7S,11S)-11-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate) belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on iron(3+) ion 3-{[(3S,7S,11S)-11-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 84 88  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    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 10  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  8  1  1  0  0  0
 25  9  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 18  1  0  0  0  0
 41 20  1  0  0  0  0
 42 19  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  6  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 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 29 54  1  6  0  0  0
 30 55  1  6  0  0  0
 31 56  1  6  0  0  0
 32 57  1  6  0  0  0
 33 58  1  6  0  0  0
 34 59  1  6  0  0  0
 37 60  1  4  0  0  0
 38 61  1  4  0  0  0
 39 62  1  4  0  0  0
 63 40  2  0  0  0  0
 64 41  2  0  0  0  0
 65 42  2  0  0  0  0
 66 10  1  0  0  0  0
 66 41  1  0  0  0  0
 67 11  1  0  0  0  0
 67 40  1  0  0  0  0
 68 12  1  0  0  0  0
 68 42  1  0  0  0  0
 69 24  1  0  0  0  0
 69 35  1  0  0  0  0
 70 25  1  0  0  0  0
 70 36  1  0  0  0  0
 18 72  1  6  0  0  0
 19 73  1  6  0  0  0
 20 74  1  6  0  0  0
 24 75  1  6  0  0  0
 25 76  1  6  0  0  0
 29 77  1  1  0  0  0
 30 78  1  1  0  0  0
 31 79  1  6  0  0  0
 32 80  1  6  0  0  0
 33 81  1  1  0  0  0
 34 82  1  1  0  0  0
 35 83  1  6  0  0  0
 36 84  1  6  0  0  0
M  CHG  7  48  -1  49  -1  50  -1  51  -1  52  -1  53  -1  71   3
M  END


  Mrv1652306172222122D          

 84 88  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    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 10  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  8  1  1  0  0  0
 25  9  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 18  1  0  0  0  0
 41 20  1  0  0  0  0
 42 19  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  6  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 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 29 54  1  6  0  0  0
 30 55  1  6  0  0  0
 31 56  1  6  0  0  0
 32 57  1  6  0  0  0
 33 58  1  6  0  0  0
 34 59  1  6  0  0  0
 37 60  1  4  0  0  0
 38 61  1  4  0  0  0
 39 62  1  4  0  0  0
 63 40  2  0  0  0  0
 64 41  2  0  0  0  0
 65 42  2  0  0  0  0
 66 10  1  0  0  0  0
 66 41  1  0  0  0  0
 67 11  1  0  0  0  0
 67 40  1  0  0  0  0
 68 12  1  0  0  0  0
 68 42  1  0  0  0  0
 69 24  1  0  0  0  0
 69 35  1  0  0  0  0
 70 25  1  0  0  0  0
 70 36  1  0  0  0  0
 18 72  1  6  0  0  0
 19 73  1  6  0  0  0
 20 74  1  6  0  0  0
 24 75  1  6  0  0  0
 25 76  1  6  0  0  0
 29 77  1  1  0  0  0
 30 78  1  1  0  0  0
 31 79  1  6  0  0  0
 32 80  1  6  0  0  0
 33 81  1  1  0  0  0
 34 82  1  1  0  0  0
 35 83  1  6  0  0  0
 36 84  1  6  0  0  0
M  CHG  7  48  -1  49  -1  50  -1  51  -1  52  -1  53  -1  71   3
M  END
> <DATABASE_ID>
MMDBc0055985

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C([O-])C([O-])=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C([O-])C([O-])=CC=C3)=C([O-])C([O-])=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-6/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1

> <INCHI_KEY>
GDDKOOSAVSOPQR-GYQOYKAHSA-H

> <FORMULA>
C42H41FeN3O25

> <MOLECULAR_WEIGHT>
1043.633

> <EXACT_MASS>
1043.139496

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
91.0424390416734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 3-{[(3S,7S,11S)-11-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate)

> <JCHEM_LOGP>
-0.7916087050000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.919450723404285

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379027357299637

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
495.3300000000002

> <JCHEM_REFRACTIVITY>
288.9781999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion 3-{[(3S,7S,11S)-11-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate)

> <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  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -16.004   7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.670   5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   71 Fe   UNK     0      -0.000  -4.620   0.000  0.00  0.00          Fe+3
HETATM   72  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.667   6.160   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -14.670   6.930   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.669   4.620   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -13.337   4.620   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.002   4.620   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0     -12.003   6.930   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.336   6.930   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.669   4.620   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.336   6.930   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   24   46                                                       
CONECT    9   25   47                                                       
CONECT   10   18   66                                                       
CONECT   11   19   67                                                       
CONECT   12   20   68                                                       
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   10   40   43   72                                             
CONECT   19   11   42   44   73                                             
CONECT   20   12   41   45   74                                             
CONECT   21    3   26   48                                                  
CONECT   22    6   27   49                                                  
CONECT   23    7   28   50                                                  
CONECT   24    8   29   69   75                                             
CONECT   25    9   30   70   76                                             
CONECT   26   15   21   51                                                  
CONECT   27   16   22   52                                                  
CONECT   28   17   23   53                                                  
CONECT   29   24   31   54   77                                             
CONECT   30   25   32   55   78                                             
CONECT   31   29   33   56   79                                             
CONECT   32   30   34   57   80                                             
CONECT   33   31   35   58   81                                             
CONECT   34   32   36   59   82                                             
CONECT   35   13   33   69   83                                             
CONECT   36   14   34   70   84                                             
CONECT   37   15   43   60                                                  
CONECT   38   16   44   61                                                  
CONECT   39   17   45   62                                                  
CONECT   40   18   63   67                                                  
CONECT   41   20   64   66                                                  
CONECT   42   19   65   68                                                  
CONECT   43   18   37                                                       
CONECT   44   19   38                                                       
CONECT   45   20   39                                                       
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
CONECT   66   10   41                                                       
CONECT   67   11   40                                                       
CONECT   68   12   42                                                       
CONECT   69   24   35                                                       
CONECT   70   25   36                                                       
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

Synonyms

Value	Source
Iron(3+) ion 3-{[(3S,7S,11S)-11-[({2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olic acid)	Generator

Molecular Formula

C₄₂H₄₁FeN₃O₂₅

Average Mass

1043.633

Monoisotopic Mass

1043.139496

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe+3].[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C([O-])C([O-])=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C([O-])C([O-])=CC=C3)=C([O-])C([O-])=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-6/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1

InChI Key

GDDKOOSAVSOPQR-GYQOYKAHSA-H

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic glycodepsipeptides

Alternative Parents

Substituents

Cyclic glycodepsipeptide
Phenolic glycoside
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzenoid
Oxane
Monosaccharide
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organic metal salt
Organic transition metal salt
Organoheterocyclic compound
Polyol
Metalloheterocycle
Ether
Dialkyl ether
Carboxylic acid derivative
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 heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.79	ChemAxon
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	495.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	288.98 m³·mol⁻¹	ChemAxon
Polarizability	91.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

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)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin (MMDBc0055985)

MOL for #<Metabolite:0x00007f5a58714bc0>

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Structure for #<Metabolite:0x00007f5a58714bc0>

3D Structure for #<Metabolite:0x00007f5a58714bc0>