NP-MRD: Showing NP-Card for 1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid (NP0199111)

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Record Information

Version

2.0

Created at

2022-09-04 17:41:17 UTC

Updated at

2022-09-04 17:41:17 UTC

NP-MRD ID

NP0199111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

Description

Methanofuran, also known as CDR factor, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid is found in Methanothermobacter thermautotrophicus. 1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid was first documented in 2018 (PMID: 29778928). Based on a literature review a small amount of articles have been published on methanofuran (PMID: 34530275) (PMID: 34516836) (PMID: 32692612) (PMID: 31776258).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219412D          

 53 54  0  0  0  0            999 V2000
  -10.4703   16.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9854   16.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6129   15.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 53  1  0  0  0  0
M  END

     RDKit          3D

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 41 43  1  0
 41 42  2  0
 31 32  1  0
 32 34  1  0
 32 33  2  0
 25 44  1  0
 44 46  1  0
 44 45  2  0
 19 47  1  0
 47 49  1  0
 47 48  2  0
 11 50  1  0
 50 51  2  0
  5 52  2  0
 52 53  1  0
 53  3  1  0
 51  8  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  9 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  1
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  1
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  1
 35 86  1  1
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 43 92  1  0
 34 85  1  0
 46 93  1  0
 49 94  1  0
 50 95  1  0
 51 96  1  0
 52 97  1  0
M  END


  Mrv1652309042219412D          

 53 54  0  0  0  0            999 V2000
  -10.4703   16.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9854   16.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1649   16.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   15.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   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
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454   16.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524   17.0795    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  2  0  0  0  0
  8 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

> <INCHI_KEY>
CKRUWFDORAQSRC-UHFFFAOYSA-N

> <FORMULA>
C34H44N4O15

> <MOLECULAR_WEIGHT>
748.739

> <EXACT_MASS>
748.280316733

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01298382605538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <JCHEM_LOGP>
1.6874384016666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.188785101458051

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7088690535287903

> <JCHEM_POLAR_SURFACE_AREA>
332.65999999999997

> <JCHEM_REFRACTIVITY>
180.18810000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0     -19.545  31.633   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -18.639  30.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.108  30.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.077  29.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003  30.030   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.669  29.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  29.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001  26.950   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667  27.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  29.260   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  26.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  25.410   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000  24.640   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  25.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  20.020   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667  29.260   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  26.950   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.831  31.562   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.338  31.882   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   51                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   25   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   19   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   11   51                                                       
CONECT   51   50    8                                                       
CONECT   52    5   53                                                       
CONECT   53   52    3                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Value	Source
Carbon dioxide reduction factor	MeSH
CDR Factor	MeSH

Chemical Formula

C₃₄H₄₄N₄O₁₅

Average Mass

748.7390 Da

Monoisotopic Mass

748.28032 Da

IUPAC Name

1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1

InChI Identifier

InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

InChI Key

CKRUWFDORAQSRC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Methanothermobacter thermautotrophicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Pentacarboxylic acid or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Furan
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Ether
Primary amine
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.69	ChemAxon
pKa (Strongest Acidic)	2.71	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	332.66 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	180.19 m³·mol⁻¹	ChemAxon
Polarizability	77.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methanofuran

METLIN ID

Not Available

PubChem Compound

879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang P, Li X, Chu S, Su Y, Wu D, Xie B: Metatranscriptomic insight into the effects of antibiotic exposure on performance during anaerobic co-digestion of food waste and sludge. J Hazard Mater. 2022 Feb 5;423(Pt B):127163. doi: 10.1016/j.jhazmat.2021.127163. Epub 2021 Sep 9. [PubMed:34530275 ]
Watanabe T, Pfeil-Gardiner O, Kahnt J, Koch J, Shima S, Murphy BJ: Three-megadalton complex of methanogenic electron-bifurcating and CO(2)-fixing enzymes. Science. 2021 Sep 3;373(6559):1151-1156. doi: 10.1126/science.abg5550. Epub 2021 Sep 1. [PubMed:34516836 ]
Shima S, Huang G, Wagner T, Ermler U: Structural Basis of Hydrogenotrophic Methanogenesis. Annu Rev Microbiol. 2020 Sep 8;74:713-733. doi: 10.1146/annurev-micro-011720-122807. Epub 2020 Jul 21. [PubMed:32692612 ]
Hemmann JL, Wagner T, Shima S, Vorholt JA: Methylofuran is a prosthetic group of the formyltransferase/hydrolase complex and shuttles one-carbon units between two active sites. Proc Natl Acad Sci U S A. 2019 Dec 17;116(51):25583-25590. doi: 10.1073/pnas.1911595116. Epub 2019 Nov 27. [PubMed:31776258 ]
Zhang XW, Chen SL: How does binuclear zinc amidohydrolase FwdA work in the initial step of methanogenesis: From formate to formyl-methanofuran. J Inorg Biochem. 2018 Aug;185:71-79. doi: 10.1016/j.jinorgbio.2018.05.004. Epub 2018 May 11. [PubMed:29778928 ]
LOTUS database [Link]

Showing NP-Card for 1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid (NP0199111)

MOL for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

3D MOL for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

3D SDF for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

3D-SDF for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

PDB for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

3D PDB for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

SMILES for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

INCHI for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

Structure for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)

3D Structure for NP0199111 (1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-c-hydroxycarbonimidoyl}-1-carboxypropyl)-c-hydroxycarbonimidoyl]-1-carboxypropyl}-c-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid)