MiMeDB: Showing metabocard for 10-Formyltetrahydrofolate-[Glu](5) (MMDBc0049787)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:42:36 UTC

Update Date

2022-09-01 02:16:32 UTC

Metabolite ID

MMDBc0049787

Metabolite Identification

Common Name

10-Formyltetrahydrofolate-[Glu](5)

Description

4-carboxy-4-({2-[(2-{[2-({4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]-1-oxidobutylidene}amino)-4-carboxylato-1-oxidobutylidene]amino}-4-carboxylato-1-hydroxybutylidene)amino]-4-carboxylato-1-hydroxybutylidene}amino)butanoate belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 4-carboxy-4-({2-[(2-{[2-({4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]-1-oxidobutylidene}amino)-4-carboxylato-1-oxidobutylidene]amino}-4-carboxylato-1-hydroxybutylidene)amino]-4-carboxylato-1-hydroxybutylidene}amino)butanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200422D          

115117  0  0  0  0            999 V2000
   -4.2868    6.6000    0.0000 H   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
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 H   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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    6.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    6.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   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
   -1.8414    3.4105    0.0000 H   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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9452    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935    5.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    4.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    8.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    7.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    4.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   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
   -2.7146    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 70 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 64 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
 58 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  1  0  0  0  0
 93 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  1  0  0  0  0
 96 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  2  0  0  0  0
 52102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
102105  1  0  0  0  0
105106  1  0  0  0  0
105107  1  0  0  0  0
105108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
 14111  1  0  0  0  0
111112  1  0  0  0  0
111113  1  0  0  0  0
111114  1  0  0  0  0
 10114  1  0  0  0  0
114115  1  0  0  0  0
M  CHG  6  40  -1  73  -1  82  -1  91  -1 100  -1 109  -1
M  END


  Mrv1652304302200422D          

115117  0  0  0  0            999 V2000
   -4.2868    6.6000    0.0000 H   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
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 H   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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    6.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    6.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   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
   -1.8414    3.4105    0.0000 H   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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9452    5.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192    7.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935    5.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    4.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    8.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    7.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    4.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   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
   -2.7146    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    2.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 70 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 64 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 84 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
 58 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  1  0  0  0  0
 93 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  1  0  0  0  0
 96 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  2  0  0  0  0
 52102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
102105  1  0  0  0  0
105106  1  0  0  0  0
105107  1  0  0  0  0
105108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
 14111  1  0  0  0  0
111112  1  0  0  0  0
111113  1  0  0  0  0
111114  1  0  0  0  0
 10114  1  0  0  0  0
114115  1  0  0  0  0
M  CHG  6  40  -1  73  -1  82  -1  91  -1 100  -1 109  -1
M  END
> <DATABASE_ID>
MMDBc0049787

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1=NC(=N[H])N([H])C2=C1N([H])C([H])(C([H])([H])N(C([H])=O)C1=C([H])C([H])=C(C([H])=C1[H])C(=O)N([H])C([H])(C([O-])=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])(C(=O)N([H])C([H])(C(=O)N([H])C([H])(C(=O)N([H])C([H])(C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H51N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,43H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H4,41,42,49,50,66)/p-6

> <INCHI_KEY>
RGSLBOWMZCMTRA-UHFFFAOYSA-H

> <FORMULA>
C40H45N11O19

> <MOLECULAR_WEIGHT>
983.861

> <EXACT_MASS>
983.292609752

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
92.40377042002667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]butanamido}butanamido)butanamido]butanamido}pentanedioate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-7.657364870671372

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.096545726420256

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6604926744748707

> <JCHEM_PKA_STRONGEST_BASIC>
5.783188210734889

> <JCHEM_POLAR_SURFACE_AREA>
499.1199999999999

> <JCHEM_REFRACTIVITY>
313.0695000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]formamido}phenyl)formamido]butanamido}butanamido)butanamido]butanamido}pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0      -8.002  12.320   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.669   9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -12.003   6.930   0.000  0.00  0.00           N+0
HETATM    7  H   UNK     0     -13.337   7.700   0.000  0.00  0.00           H+0
HETATM    8  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM    9  H   UNK     0      -9.336   5.390   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.668  10.010   0.000  0.00  0.00           N+0
HETATM   13  H   UNK     0      -6.668  11.550   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -3.310  11.386   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -4.692  11.386   0.000  0.00  0.00           H+0
HETATM   19  N   UNK     0      -2.667   9.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -3.437   6.366   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.667   9.240   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM   36  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       4.001  13.090   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       5.977  10.174   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.360  10.174   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       8.693  13.696   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.311  13.696   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      10.669  12.320   0.000  0.00  0.00           N+0
HETATM   51  H   UNK     0      10.669  13.860   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      12.003  13.090   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      14.670  11.550   0.000  0.00  0.00           N+0
HETATM   57  H   UNK     0      14.670  10.010   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      16.004  10.780   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.338  10.010   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      18.672  12.320   0.000  0.00  0.00           N+0
HETATM   63  H   UNK     0      18.672  13.860   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      20.005  13.090   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      22.673  11.550   0.000  0.00  0.00           N+0
HETATM   69  H   UNK     0      22.673  10.010   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      24.006  12.320   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      22.673  13.090   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      25.340  14.630   0.000  0.00  0.00           O-1
HETATM   74  O   UNK     0      22.673  14.630   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      24.649  10.174   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      26.031  10.174   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      27.365  13.696   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      25.982  13.696   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      28.007  10.010   0.000  0.00  0.00           O-1
HETATM   83  O   UNK     0      29.341  12.320   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   85  H   UNK     0      18.468   9.920   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      19.159   8.723   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0      21.339  10.780   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      20.005   8.470   0.000  0.00  0.00           H+0
HETATM   90  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   94  H   UNK     0      15.158  15.147   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.467  13.950   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0      17.338  13.090   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      18.672  15.400   0.000  0.00  0.00           H+0
HETATM   99  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      16.004  16.940   0.000  0.00  0.00           O-1
HETATM  101  O   UNK     0      18.672  16.940   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      10.466   9.920   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.157   8.723   0.000  0.00  0.00           H+0
HETATM  105  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM  106  H   UNK     0      13.337  10.780   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.003   8.470   0.000  0.00  0.00           H+0
HETATM  108  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O-1
HETATM  110  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM  112  H   UNK     0      -5.067   6.183   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.155   6.710   0.000  0.00  0.00           H+0
HETATM  114  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM  115  H   UNK     0      -7.379   5.564   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11  114                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16  111                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  102                                             
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60   93                                             
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66   84                                             
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72   75                                             
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   64   85   86   87                                             
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   84   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   58   94   95   96                                             
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   93   97   98   99                                             
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   96  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   52  103  104  105                                             
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  102  106  107  108                                             
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  105  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111   14  112  113  114                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  111   10  115                                                  
CONECT  115  114                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

Synonyms

Value	Source
4-Carboxy-4-({2-[(2-{[2-({4-carboxy-4-[(4-{n-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]-1-oxidobutylidene}amino)-4-carboxylato-1-oxidobutylidene]amino}-4-carboxylato-1-hydroxybutylidene)amino]-4-carboxylato-1-hydroxybutylidene}amino)butanoic acid	Generator

Molecular Formula

C₄₀H₄₅N₁₁O₁₉

Average Mass

983.861

Monoisotopic Mass

983.292609752

IUPAC Name

2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]butanamido}butanamido)butanamido]butanamido}pentanedioate

Traditional Name

2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{4-carboxy-4-[(4-{N-[(4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]formamido}phenyl)formamido]butanamido}butanamido)butanamido]butanamido}pentanedioate

CAS Registry Number

Not Available

SMILES

[H]OC1=NC(=N[H])N([H])C2=C1N([H])C([H])(C([H])([H])N(C([H])=O)C1=C([H])C([H])=C(C([H])=C1[H])C(=O)N([H])C([H])(C([O-])=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])(C(=O)N([H])C([H])(C(=O)N([H])C([H])(C(=O)N([H])C([H])(C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)C([H])([H])N2[H]

InChI Identifier

InChI=1S/C40H51N11O19/c41-40-49-32-31(37(66)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(62)47-24(38(67)68)5-10-26(53)44-21(6-11-27(54)55)34(63)45-22(7-12-28(56)57)35(64)46-23(8-13-29(58)59)36(65)48-25(39(69)70)9-14-30(60)61/h1-4,17,19,21-25,43H,5-16H2,(H,44,53)(H,45,63)(H,46,64)(H,47,62)(H,48,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H4,41,42,49,50,66)/p-6

InChI Key

RGSLBOWMZCMTRA-UHFFFAOYSA-H

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Alpha peptide
Glutamic acid or derivatives
Hippuric acid or derivatives
Acylaminobenzoic acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Pterin
Alpha-amino acid or derivatives
Pteridine
Benzamide
Benzoic acid or derivatives
Anilide
Benzoyl
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Pyrimidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary amine
Carbonyl group
Organooxygen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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
Water Solubility	0.66 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-7.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	5.78	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	499.12 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	313.07 m³·mol⁻¹	ChemAxon
Polarizability	92.4 Å³	ChemAxon
Number of Rings	3	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

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001233	10-Formyltetrahydrofolic acid	10-Formyltetrahydrofolate-[Glu](5)	folylpolyglutamate synthase	VMH	10777604
MMDBr0001234	10-Formyltetrahydrofolate-[Glu](5)	10-Formyltetrahydrofolate-[Glu](6)	folylpolyglutamate synthase	VMH	10777604
MMDBr0001235	10-Formyltetrahydrofolate-[Glu](5)	10-Formyltetrahydrofolate-[Glu](6)	folylpolyglutamate synthase	VMH	10777604
MMDBr0001282	10-Formyltetrahydrofolate-[Glu](5)	10-Formyltetrahydrofolic acid	gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	VMH	11375437 2867095 9614206
MMDBr0001283	10-Formyltetrahydrofolate-[Glu](5)	10-Formyltetrahydrofolic acid	gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	VMH	11375437 2867095 9614206
MMDBr0001284	10-Formyltetrahydrofolate-[Glu](6)	10-Formyltetrahydrofolate-[Glu](5)	gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	VMH	11375437 2867095 9614206
MMDBr0001285	10-Formyltetrahydrofolate-[Glu](6)	10-Formyltetrahydrofolate-[Glu](5)	gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	VMH	11375437 2867095 9614206
MMDBr0007405	10-Formyltetrahydrofolic acid	10-Formyltetrahydrofolate-[Glu](5)	Not Available	VMH	30371894

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	177	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Firmicutes	381	Pig ; Human feces; Human ; Human supragingival plaque; Human saliva; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	127	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	129	Human feces; Human appendix biopsy; Human ; Human stool; Human urine; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	2		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

McGuire JJ, Russell CA, Balinska M: Human cytosolic and mitochondrial folylpolyglutamate synthetase are electrophoretically distinct. Expression in antifolate-sensitive and -resistant human cell lines. J Biol Chem. 2000 Apr 28;275(17):13012-6. doi: 10.1074/jbc.275.17.13012. [PubMed:10777604 ]
Suh JR, Herbig AK, Stover PJ: New perspectives on folate catabolism. Annu Rev Nutr. 2001;21:255-82. doi: 10.1146/annurev.nutr.21.1.255. [PubMed:11375437 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 10-Formyltetrahydrofolate-[Glu](5) (MMDBc0049787)

MOL for #<Metabolite:0x00007fdb42700da8>

3D MOL for #<Metabolite:0x00007fdb42700da8>

3D SDF for #<Metabolite:0x00007fdb42700da8>

3D-SDF for #<Metabolite:0x00007fdb42700da8>

PDB for #<Metabolite:0x00007fdb42700da8>

3D PDB for #<Metabolite:0x00007fdb42700da8>

SMILES for #<Metabolite:0x00007fdb42700da8>

INCHI for #<Metabolite:0x00007fdb42700da8>

Structure for #<Metabolite:0x00007fdb42700da8>

3D Structure for #<Metabolite:0x00007fdb42700da8>