MiMeDB: Showing metabocard for dehydro coenzyme F420-0 (MMDBc0055890)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:09:54 UTC

Update Date

2025-10-07 16:09:26 UTC

Metabolite ID

MMDBc0055890

Metabolite Identification

Common Name

dehydro coenzyme F420-0

Description

Dehydro coenzyme F420-0 is a member of the coenzyme class, specifically related to the F420 family of coenzymes. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222092D          

 38 40  0  0  1  0            999 V2000
    7.1447   -0.8250    0.0000 C   0  0  0  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -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  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.7158   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  2  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  6  0  0  0
M  CHG  3  21  -1  29  -1  30  -1
M  END


  Mrv1652306172222092D          

 38 40  0  0  1  0            999 V2000
    7.1447   -0.8250    0.0000 C   0  0  0  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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -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  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.7158   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  2  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 13 36  1  1  0  0  0
 14 37  1  1  0  0  0
 15 38  1  6  0  0  0
M  CHG  3  21  -1  29  -1  30  -1
M  END
> <DATABASE_ID>
MMDBc0055890

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC(=C)C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H4,20,21,23,27,28,29,30,31,32)/p-3/t13-,14+,15-/m0/s1

> <INCHI_KEY>
TVDWUIWMKSEGKW-ZNMIVQPWSA-K

> <FORMULA>
C19H17N3O12P

> <MOLECULAR_WEIGHT>
510.329

> <EXACT_MASS>
510.056630737

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36703156004921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2S,3S,4R)-5-({[(1-carboxyeth-1-en-1-yl)oxy](hydroxy)phosphoryl}oxy)-2,3,4-trihydroxypentyl]-4,8-dioxo-3H,4H,8H,10H-pyrimido[4,5-b]quinolin-3-id-2-olate

> <JCHEM_LOGP>
-2.044250115764941

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.226358218763909

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.241583871795224

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2745138625292699

> <JCHEM_POLAR_SURFACE_AREA>
238.60999999999996

> <JCHEM_REFRACTIVITY>
148.0337

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2S,3S,4R)-5-{[(1-carboxyeth-1-en-1-yl)oxy(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-3-id-2-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      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N-1
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       9.899  -4.414   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.439  -1.746   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      10.669  -3.080   0.000  0.00  0.00           P+0
HETATM   36  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    9   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   22                                                       
CONECT    7   14   33                                                       
CONECT    8    1   18   34                                                  
CONECT    9    2    4   12                                                  
CONECT   10    3    5   23                                                  
CONECT   11    4   16   17                                                  
CONECT   12    5    9   22                                                  
CONECT   13    6   15   24   36                                             
CONECT   14    7   15   25   37                                             
CONECT   15   13   14   26   38                                             
CONECT   16   11   20   22                                                  
CONECT   17   11   21   27                                                  
CONECT   18    8   28   29                                                  
CONECT   19   20   21   30                                                  
CONECT   20   16   19                                                       
CONECT   21   17   19                                                       
CONECT   22    6   12   16                                                  
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   35                                                            
CONECT   32   35                                                            
CONECT   33    7   35                                                       
CONECT   34    8   35                                                       
CONECT   35   31   32   33   34                                             
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Synonyms

Value	Source
10-[(2S,3S,4R)-5-({[(1-carboxylatoeth-1-en-1-yl)oxy](hydroxy)phosphoryl}oxy)-2,3,4-trihydroxypentyl]-4,8-dioxo-3H,4H,8H,10H-pyrimido[4,5-b]quinolin-3-id-2-olic acid	Generator

Molecular Formula

C₁₉H₁₇N₃O₁₂P

Average Mass

510.329

Monoisotopic Mass

510.056630737

IUPAC Name

10-[(2S,3S,4R)-5-({[(1-carboxyeth-1-en-1-yl)oxy](hydroxy)phosphoryl}oxy)-2,3,4-trihydroxypentyl]-4,8-dioxo-3H,4H,8H,10H-pyrimido[4,5-b]quinolin-3-id-2-olate

Traditional Name

10-[(2S,3S,4R)-5-{[(1-carboxyeth-1-en-1-yl)oxy(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-3-id-2-olate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COP(O)(=O)OC(=C)C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O

InChI Identifier

InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H4,20,21,23,27,28,29,30,31,32)/p-3/t13-,14+,15-/m0/s1

InChI Key

TVDWUIWMKSEGKW-ZNMIVQPWSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Pyrido[2,3-d]pyrimidine
Quinoline
Pyridopyrimidine
1-hydroxy-2-unsubstituted benzenoid
Pyrimidone
Benzenoid
Alkyl phosphate
Pyrimidine
Pyridine
Phosphoric acid ester
Organic phosphoric acid derivative
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	-2	ChemAxon
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.03 m³·mol⁻¹	ChemAxon
Polarizability	44.37 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

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	dehydro coenzyme F420-0_TMS_1	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard non polar	2025-10-24	1520.94
Gas Chromatography	dehydro coenzyme F420-0_TMS_2	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard non polar	2025-10-24	2694.87
Gas Chromatography	dehydro coenzyme F420-0_TMS_3	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	3450.02
Gas Chromatography	dehydro coenzyme F420-0_TMS_4	C=C(OP(=O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	1716.47
Gas Chromatography	dehydro coenzyme F420-0_TMS_5	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard non polar	2025-10-24	2126.24
Gas Chromatography	dehydro coenzyme F420-0_TMS_6	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2927.03
Gas Chromatography	dehydro coenzyme F420-0_TMS_7	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2110.42
Gas Chromatography	dehydro coenzyme F420-0_TMS_8	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2196.9
Gas Chromatography	dehydro coenzyme F420-0_TMS_9	C=C(OP(=O)(OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	1215.42
Gas Chromatography	dehydro coenzyme F420-0_TMS_10	C=C(OP(=O)(OC[C@@H](O)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2269.07
Gas Chromatography	dehydro coenzyme F420-0_TMS_11	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2089.19
Gas Chromatography	dehydro coenzyme F420-0_TMS_12	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	2493.51
Gas Chromatography	dehydro coenzyme F420-0_TMS_13	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	1395.31
Gas Chromatography	dehydro coenzyme F420-0_TMS_14	C=C(OP(=O)(OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	1965.27
Gas Chromatography	dehydro coenzyme F420-0_TMS_15	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard non polar	2025-10-24	1239.08
Gas Chromatography	dehydro coenzyme F420-0_TMS_1	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard polar	2025-10-24	2245.07
Gas Chromatography	dehydro coenzyme F420-0_TMS_2	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard polar	2025-10-24	3024.09
Gas Chromatography	dehydro coenzyme F420-0_TMS_3	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	2105.09
Gas Chromatography	dehydro coenzyme F420-0_TMS_4	C=C(OP(=O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1906.62
Gas Chromatography	dehydro coenzyme F420-0_TMS_5	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)C(=O)[O-]	standard polar	2025-10-24	1935.9
Gas Chromatography	dehydro coenzyme F420-0_TMS_6	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	2004.78
Gas Chromatography	dehydro coenzyme F420-0_TMS_7	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	2320.85
Gas Chromatography	dehydro coenzyme F420-0_TMS_8	C=C(OP(=O)(O)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	2225.96
Gas Chromatography	dehydro coenzyme F420-0_TMS_9	C=C(OP(=O)(OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	2739.67
Gas Chromatography	dehydro coenzyme F420-0_TMS_10	C=C(OP(=O)(OC[C@@H](O)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1265.74
Gas Chromatography	dehydro coenzyme F420-0_TMS_11	C=C(OP(=O)(O)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1871.88
Gas Chromatography	dehydro coenzyme F420-0_TMS_12	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1116.62
Gas Chromatography	dehydro coenzyme F420-0_TMS_13	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1459.87
Gas Chromatography	dehydro coenzyme F420-0_TMS_14	C=C(OP(=O)(OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	1928.73
Gas Chromatography	dehydro coenzyme F420-0_TMS_15	C=C(OP(=O)(OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CN1C2=CC(=O)C=CC2=CC2=C1N=C([O-])[N-]C2=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	standard polar	2025-10-24	-549.043

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Actinobacteria	21	Human ; Cattle

Exposure Sources

Other Exposures

Source Type	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

CMMC Knowledgebase

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 dehydro coenzyme F420-0 (MMDBc0055890)

MOL for #<Metabolite:0x00007fade0f00c40>

3D MOL for #<Metabolite:0x00007fade0f00c40>

3D SDF for #<Metabolite:0x00007fade0f00c40>

3D-SDF for #<Metabolite:0x00007fade0f00c40>

PDB for #<Metabolite:0x00007fade0f00c40>

3D PDB for #<Metabolite:0x00007fade0f00c40>

SMILES for #<Metabolite:0x00007fade0f00c40>

INCHI for #<Metabolite:0x00007fade0f00c40>

Structure for #<Metabolite:0x00007fade0f00c40>

3D Structure for #<Metabolite:0x00007fade0f00c40>