MiMeDB: Showing metabocard for prenyl-FMNH2 (MMDBc0056266)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:21:15 UTC

Update Date

2022-08-12 20:09:39 UTC

Metabolite ID

MMDBc0056266

Metabolite Identification

Common Name

prenyl-FMNH2

Description

prenyl-FMNH2(2-), also known as prenyl-FMNH2 or PRFMNH2, belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. Based on a literature review very few articles have been published on prenyl-FMNH2(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222212D          

 40 43  0  0  1  0            999 V2000
   -1.4289   -0.0000    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
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    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
    1.4289   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -0.4125    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
    2.8579    2.4750    0.0000 C   0  0  2  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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   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
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 13 27  1  6  0  0  0
 14 28  1  6  0  0  0
 18 29  1  1  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 35  9  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  1  0  0  0  0
 13 37  1  6  0  0  0
 14 38  1  6  0  0  0
 39 17  1  0  0  0  0
 18 40  1  1  0  0  0
M  CHG  2  30  -1  32  -1
M  END


  Mrv1652306172222212D          

 40 43  0  0  1  0            999 V2000
   -1.4289   -0.0000    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
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.3317    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
    1.4289   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -0.4125    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
    2.8579    2.4750    0.0000 C   0  0  2  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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   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
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 13 27  1  6  0  0  0
 14 28  1  6  0  0  0
 18 29  1  1  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 35  9  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  2  0  0  0  0
 36 35  1  0  0  0  0
 13 37  1  6  0  0  0
 14 38  1  6  0  0  0
 39 17  1  0  0  0  0
 18 40  1  1  0  0  0
M  CHG  2  30  -1  32  -1
M  END
> <DATABASE_ID>
MMDBc0056266

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)([O-])=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C3N(CCC(C)(C)C3=C(C)C(C)=C2)C2([H])C([O-])=NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-2/t13-,14+,17?,18-/m0/s1

> <INCHI_KEY>
LPYXQZQRAPEQHK-YWGCOLQPSA-L

> <FORMULA>
C22H29N4O9P

> <MOLECULAR_WEIGHT>
524.468

> <EXACT_MASS>
524.168312688

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87433057265535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-11,12,14,14-tetramethyl-5-oxo-1,4,6,8-tetraazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-3,6,9(17),10,12-pentaen-3-olate

> <JCHEM_LOGP>
0.3743489153333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6697029158556607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.01800799971942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3568535829212376

> <JCHEM_POLAR_SURFACE_AREA>
201.60999999999999

> <JCHEM_REFRACTIVITY>
137.847

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-11,12,14,14-tetramethyl-5-oxo-1,4,6,8-tetraazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-3,6,9(17),10,12-pentaen-3-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      -2.667  -0.000   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      -0.527  -6.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.517  -4.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0       8.208   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.128   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       6.668   8.470   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    6   22                                                       
CONECT    6    5   25                                                       
CONECT    7   10   12                                                       
CONECT    8   13   26                                                       
CONECT    9   14   35                                                       
CONECT   10    1    7   11                                                  
CONECT   11    2   10   15                                                  
CONECT   12    7   16   26                                                  
CONECT   13    8   18   27   37                                             
CONECT   14    9   18   28   38                                             
CONECT   15   11   16   22                                                  
CONECT   16   12   15   25                                                  
CONECT   17   19   20   25   39                                             
CONECT   18   13   14   29   40                                             
CONECT   19   17   23   26                                                  
CONECT   20   17   24   30                                                  
CONECT   21   23   24   31                                                  
CONECT   22    3    4    5   15                                             
CONECT   23   19   21                                                       
CONECT   24   20   21                                                       
CONECT   25    6   16   17                                                  
CONECT   26    8   12   19                                                  
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   36                                                            
CONECT   33   36                                                            
CONECT   34   36                                                            
CONECT   35    9   36                                                       
CONECT   36   32   33   34   35                                             
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Synonyms

Value	Source
Prenyl-FMNH2	ChEBI
Prenylated FMNH2	ChEBI
Prenylated reduced flavin mononucleotide	ChEBI
PRFMNH2	ChEBI

Molecular Formula

C₂₂H₂₉N₄O₉P

Average Mass

524.468

Monoisotopic Mass

524.168312688

IUPAC Name

8-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-11,12,14,14-tetramethyl-5-oxo-1,4,6,8-tetraazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-3,6,9(17),10,12-pentaen-3-olate

Traditional Name

8-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-11,12,14,14-tetramethyl-5-oxo-1,4,6,8-tetraazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-3,6,9(17),10,12-pentaen-3-olate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COP(O)([O-])=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C3N(CCC(C)(C)C3=C(C)C(C)=C2)C2([H])C([O-])=NC(=O)N=C12

InChI Identifier

InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-2/t13-,14+,17?,18-/m0/s1

InChI Key

LPYXQZQRAPEQHK-YWGCOLQPSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
Flavin
Alpha-amino acid or derivatives
Tetrahydroquinoline
Monosaccharide phosphate
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Pyrimidone
Aralkylamine
Hydropyrimidine
1,2,5,6-tetrahydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Benzenoid
Dicarboximide
Tertiary amine
Amino acid or derivatives
Secondary alcohol
Carbonic acid derivative
Carboxylic acid amidine
Polyol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Amidine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:87467 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.37	ChemAxon
pKa (Strongest Acidic)	1.02	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	201.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.85 m³·mol⁻¹	ChemAxon
Polarizability	50.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Bacteria	Firmicutes	5	Human ; Human feces
Eukaryota/Fungi	Ascomycota	1
Bacteria	Proteobacteria	15	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Actinobacteria	2
Archaea/Archaea	Crenarchaeota	1
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	6
Bacteria	Chlamydiae	3	Human
Bacteria	Deinococcus-thermus	1
Archaea	Crenarchaeota	1
Bacteria	nah	1

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

58145580

KEGG Compound ID

Not Available

BioCyc ID

CPD-18260

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91828229

PDB ID

Not Available

ChEBI ID

87467

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 prenyl-FMNH2 (MMDBc0056266)

MOL for #<Metabolite:0x00007fecdf544f60>

3D MOL for #<Metabolite:0x00007fecdf544f60>

3D SDF for #<Metabolite:0x00007fecdf544f60>

3D-SDF for #<Metabolite:0x00007fecdf544f60>

PDB for #<Metabolite:0x00007fecdf544f60>

3D PDB for #<Metabolite:0x00007fecdf544f60>

SMILES for #<Metabolite:0x00007fecdf544f60>

INCHI for #<Metabolite:0x00007fecdf544f60>

Structure for #<Metabolite:0x00007fecdf544f60>

3D Structure for #<Metabolite:0x00007fecdf544f60>