MiMeDB: Showing metabocard for oxidized coenzyme F420-1 (MMDBc0056241)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:20:29 UTC

Update Date

2022-08-12 20:09:38 UTC

Metabolite ID

MMDBc0056241

Metabolite Identification

Common Name

oxidized coenzyme F420-1

Description

coenzyme F420-1(4-) belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on coenzyme F420-1(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222202D          

 49 51  0  0  1  0            999 V2000
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    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
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -8.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 25  1  1  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 12  2  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 19 34  1  1  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 40  2  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 10 45  1  1  0  0  0
 14 46  1  1  0  0  0
 16 47  1  6  0  0  0
 17 48  1  6  0  0  0
 19 49  1  1  0  0  0
M  CHG  4  25  -1  33  -1  36  -1  38  -1
M  END


  Mrv1652306172222202D          

 49 51  0  0  1  0            999 V2000
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    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
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -8.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 25  1  1  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 12  2  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 19 34  1  1  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 40  2  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 10 45  1  1  0  0  0
 14 46  1  1  0  0  0
 16 47  1  6  0  0  0
 17 48  1  6  0  0  0
 19 49  1  1  0  0  0
M  CHG  4  25  -1  33  -1  36  -1  38  -1
M  END
> <DATABASE_ID>
MMDBc0056241

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)(=O)O[C@@]([H])(C)C(=O)[N-][C@@]([H])(CCC([O-])=O)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/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1

> <INCHI_KEY>
VXLZCIMPZIERNZ-LADHFWMSSA-J

> <FORMULA>
C24H25N4O15P

> <MOLECULAR_WEIGHT>
640.453

> <EXACT_MASS>
640.107597439

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.33324399372234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[hydroxy({[(2R,3S,4S)-2,3,4-trihydroxy-5-{2-hydroxy-4-oxido-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanoyl]azanidyl}pentanedioate

> <JCHEM_LOGP>
-2.0669891559261235

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.405355765104642

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0008970028559427

> <JCHEM_PKA_STRONGEST_BASIC>
1.3878419131558946

> <JCHEM_POLAR_SURFACE_AREA>
312.39000000000004

> <JCHEM_REFRACTIVITY>
179.41310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[hydroxy([(2R,3S,4S)-2,3,4-trihydroxy-5-{2-hydroxy-4-oxido-8-oxopyrimido[4,5-b]quinolin-10-yl}pentyl]oxy)phosphoryl]oxy}propanoyl]azanidyl}pentanedioate

> <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      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.004 -16.940   0.000  0.00  0.00           N-1
HETATM   26  N   UNK     0      32.008 -18.480   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      34.676 -18.480   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      30.675 -16.170   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      36.009 -16.170   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      33.342 -20.790   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.569 -15.606   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.109 -18.274   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.005 -17.710   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      21.339 -16.940   0.000  0.00  0.00           P+0
HETATM   45  H   UNK     0      17.338 -16.170   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.337 -18.480   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      28.007 -17.710   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      25.340 -17.710   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      26.674 -15.400   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4    5   14                                                       
CONECT    5    4   18                                                       
CONECT    6   11   13                                                       
CONECT    7   12   15                                                       
CONECT    8   16   28                                                       
CONECT    9   17   42                                                       
CONECT   10    1   21   43   45                                             
CONECT   11    2    6   15                                                  
CONECT   12    3    7   29                                                  
CONECT   13    6   20   22                                                  
CONECT   14    4   23   25   46                                             
CONECT   15    7   11   28                                                  
CONECT   16    8   19   30   47                                             
CONECT   17    9   19   31   48                                             
CONECT   18    5   32   33                                                  
CONECT   19   16   17   34   49                                             
CONECT   20   13   26   28                                                  
CONECT   21   10   25   35                                                  
CONECT   22   13   27   36                                                  
CONECT   23   14   37   38                                                  
CONECT   24   26   27   39                                                  
CONECT   25   14   21                                                       
CONECT   26   20   24                                                       
CONECT   27   22   24                                                       
CONECT   28    8   15   20                                                  
CONECT   29   12                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   44                                                            
CONECT   41   44                                                            
CONECT   42    9   44                                                       
CONECT   43   10   44                                                       
CONECT   44   40   41   42   43                                             
CONECT   45   10                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

Synonyms

Value	Source
Coenzyme F420-1 tetraanion	ChEBI
Oxidized coenzyme F420-1	ChEBI

Molecular Formula

C₂₄H₂₅N₄O₁₅P

Average Mass

640.453

Monoisotopic Mass

640.107597439

IUPAC Name

(2S)-2-{[(2S)-2-{[hydroxy({[(2R,3S,4S)-2,3,4-trihydroxy-5-{2-hydroxy-4-oxido-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanoyl]azanidyl}pentanedioate

Traditional Name

(2S)-2-{[(2S)-2-{[hydroxy([(2R,3S,4S)-2,3,4-trihydroxy-5-{2-hydroxy-4-oxido-8-oxopyrimido[4,5-b]quinolin-10-yl}pentyl]oxy)phosphoryl]oxy}propanoyl]azanidyl}pentanedioate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COP(O)(=O)O[C@@]([H])(C)C(=O)[N-][C@@]([H])(CCC([O-])=O)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/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1

InChI Key

VXLZCIMPZIERNZ-LADHFWMSSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Pyridopyrimidine
Pyrido[2,3-d]pyrimidine
Quinoline
Dialkyl phosphate
Hydroxypyrimidine
Benzenoid
Dicarboxylic acid or derivatives
Alkyl phosphate
Organic phosphoric acid derivative
Pyrimidine
Phosphoric acid ester
Pyridine
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carbene-type 1,3-dipolar compound
Carboxylic acid
Polyol
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:59920 )
ribitol phosphate (CHEBI:59920 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.1	ChemAxon
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	1.39	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	312.39 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	179.41 m³·mol⁻¹	ChemAxon
Polarizability	57.33 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Archaea/Archaea	Euryarchaeota	15
Bacteria	Actinobacteria	14	Human ; Cattle

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26331755

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

59920

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for oxidized coenzyme F420-1 (MMDBc0056241)

MOL for #<Metabolite:0x00007fece82e8330>

3D MOL for #<Metabolite:0x00007fece82e8330>

3D SDF for #<Metabolite:0x00007fece82e8330>

3D-SDF for #<Metabolite:0x00007fece82e8330>

PDB for #<Metabolite:0x00007fece82e8330>

3D PDB for #<Metabolite:0x00007fece82e8330>

SMILES for #<Metabolite:0x00007fece82e8330>

INCHI for #<Metabolite:0x00007fece82e8330>

Structure for #<Metabolite:0x00007fece82e8330>

3D Structure for #<Metabolite:0x00007fece82e8330>