MiMeDB: Showing metabocard for FADH2 (MMDBc0029586)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:20 UTC

Update Date

2024-04-30 19:38:30 UTC

Metabolite ID

MMDBc0029586

Metabolite Identification

Common Name

FADH2

Description

FADH2 is a reduced form of Flavin adenine dinucleotide (FAD). FAD is a redox cofactor involved in several important reactions in metabolism. It can exist in two different redox states, which it converts between by accepting or donating electrons. The molecule consists of a riboflavin moiety (vitamin B2) bound to the phosphate group of an ADP molecule. The flavin group is bound to ribitol, a sugar alcohol, by a carbon-nitrogen bond, not a glycosidic bond. Thus, riboflavin is not technically a nucleotide; the name flavin adenine dinucleotide is a misnomer. FAD can be reduced to FADH2, whereby it accepts two hydrogen atoms.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222023432D          

 60 65  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    3.5724    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  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   10.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   11.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5522   11.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839    8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3059   11.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.5797    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  2  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
    9.3921   12.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   11.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   10.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985   11.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 N   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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    7.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    8.8538    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 P   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
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    7.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    9.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   10.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  1  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  8  2  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 23  2  0  0  0  0
 31  9  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 25  2  0  0  0  0
 34 27  1  0  0  0  0
 35  5  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 26 36  1  1  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 27  1  0  0  0  0
 48  6  1  0  0  0  0
 49  7  1  0  0  0  0
 50 16  1  0  0  0  0
 50 26  1  0  0  0  0
 52 44  1  0  0  0  0
 52 45  2  0  0  0  0
 52 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  2  0  0  0  0
 53 49  1  0  0  0  0
 53 51  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  6  0  0  0
 16 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 26 60  1  6  0  0  0
M  END

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END


  Mrv1652306222023432D          

 60 65  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    3.5724    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  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   10.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   11.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5522   11.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839    8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3059   11.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.5797    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  2  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
    9.3921   12.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   11.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   10.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985   11.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 N   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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    7.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    8.8538    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 P   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
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    7.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    9.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   10.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  1  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  8  2  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 23  2  0  0  0  0
 31  9  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 25  2  0  0  0  0
 34 27  1  0  0  0  0
 35  5  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 26 36  1  1  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 27  1  0  0  0  0
 48  6  1  0  0  0  0
 49  7  1  0  0  0  0
 50 16  1  0  0  0  0
 50 26  1  0  0  0  0
 52 44  1  0  0  0  0
 52 45  2  0  0  0  0
 52 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  2  0  0  0  0
 53 49  1  0  0  0  0
 53 51  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  6  0  0  0
 16 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 26 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029586

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C(O)N=C3O)C=C(C)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
YPZRHBJKEMOYQH-UYBVJOGSSA-N

> <FORMULA>
C27H35N9O15P2

> <MOLECULAR_WEIGHT>
787.5656

> <EXACT_MASS>
787.172784519

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68624254083198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-4.754266277947068

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1874000191902

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536781846381398

> <JCHEM_PKA_STRONGEST_BASIC>
4.009017835067944

> <JCHEM_POLAR_SURFACE_AREA>
355.7599999999999

> <JCHEM_REFRACTIVITY>
188.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadh(.)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.456  19.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.527  20.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.964  21.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.410  15.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.440  16.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.371  21.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.803  19.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.670  18.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.532  23.438   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      18.617  21.001   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      17.049  18.844   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      14.557  21.907   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      14.297  19.429   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.730  14.037   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.972  16.527   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.542  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.462  10.780   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.106  11.756   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.566  14.424   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.164  17.702   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0       8.002  10.780   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0       9.336  13.090   0.000  0.00  0.00           P+0
HETATM   54  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.084  14.632   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.897  15.145   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      15.279  17.980   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.701  19.219   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   10   12                                                       
CONECT    4   11   13                                                       
CONECT    5   14   35                                                       
CONECT    6   15   48                                                       
CONECT    7   16   49                                                       
CONECT    8   29   30                                                       
CONECT    9   31   36                                                       
CONECT   10    1    3   11                                                  
CONECT   11    2    4   10                                                  
CONECT   12    3   13   32                                                  
CONECT   13    4   12   35                                                  
CONECT   14    5   19   37   54                                             
CONECT   15    6   19   38   55                                             
CONECT   16    7   20   50   56                                             
CONECT   17   22   23   31                                                  
CONECT   18   24   25   32                                                  
CONECT   19   14   15   39   57                                             
CONECT   20   16   21   40   58                                             
CONECT   21   20   26   41   59                                             
CONECT   22   17   28   29                                                  
CONECT   23   17   30   36                                                  
CONECT   24   18   33   35                                                  
CONECT   25   18   34   42                                                  
CONECT   26   21   36   50   60                                             
CONECT   27   33   34   43                                                  
CONECT   28   22                                                            
CONECT   29    8   22                                                       
CONECT   30    8   23                                                       
CONECT   31    9   17                                                       
CONECT   32   12   18                                                       
CONECT   33   24   27                                                       
CONECT   34   25   27                                                       
CONECT   35    5   13   24                                                  
CONECT   36    9   23   26                                                  
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
CONECT   44   52                                                            
CONECT   45   52                                                            
CONECT   46   53                                                            
CONECT   47   53                                                            
CONECT   48    6   52                                                       
CONECT   49    7   53                                                       
CONECT   50   16   26                                                       
CONECT   51   52   53                                                       
CONECT   52   44   45   48   51                                             
CONECT   53   46   47   49   51                                             
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   26                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0001197
HETATM    1  C1  UNL     1      -9.568   3.234  -1.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.666   2.135  -0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.788   0.846  -0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.902  -0.129  -0.599  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.854   0.190   0.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.731   1.475   0.737  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.644   2.464   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.492   3.819   0.899  1.00  0.00           C  
HETATM    9  N1  UNL     1      -5.893  -0.809   0.712  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.664  -0.315   1.341  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.836  -0.011   0.053  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.349  -1.131  -0.527  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.061   1.199   0.023  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.666   1.469  -1.295  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.158   1.623   1.090  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.085   3.071   1.023  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.738   1.164   1.017  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.639  -0.193   1.119  1.00  0.00           O  
HETATM   19  P1  UNL     1       0.971  -0.703   1.086  1.00  0.00           P  
HETATM   20  O5  UNL     1       1.519  -0.896   2.466  1.00  0.00           O  
HETATM   21  O6  UNL     1       1.889   0.442   0.220  1.00  0.00           O  
HETATM   22  O7  UNL     1       1.026  -2.171   0.205  1.00  0.00           O  
HETATM   23  P2  UNL     1       2.492  -2.192  -0.586  1.00  0.00           P  
HETATM   24  O8  UNL     1       2.464  -0.945  -1.528  1.00  0.00           O  
HETATM   25  O9  UNL     1       2.675  -3.508  -1.564  1.00  0.00           O  
HETATM   26  O10 UNL     1       3.762  -1.939   0.519  1.00  0.00           O  
HETATM   27  C14 UNL     1       4.802  -2.908   0.263  1.00  0.00           C  
HETATM   28  C15 UNL     1       5.907  -2.114  -0.306  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.245  -1.006   0.490  1.00  0.00           O  
HETATM   30  C16 UNL     1       7.142  -0.384  -0.443  1.00  0.00           C  
HETATM   31  N2  UNL     1       7.812   0.668   0.241  1.00  0.00           N  
HETATM   32  C17 UNL     1       7.521   1.147   1.492  1.00  0.00           C  
HETATM   33  N3  UNL     1       8.377   2.137   1.789  1.00  0.00           N  
HETATM   34  C18 UNL     1       9.215   2.318   0.766  1.00  0.00           C  
HETATM   35  C19 UNL     1      10.262   3.210   0.575  1.00  0.00           C  
HETATM   36  N4  UNL     1      10.660   4.093   1.591  1.00  0.00           N  
HETATM   37  N5  UNL     1      10.914   3.145  -0.573  1.00  0.00           N  
HETATM   38  C20 UNL     1      10.594   2.252  -1.546  1.00  0.00           C  
HETATM   39  N6  UNL     1       9.583   1.396  -1.359  1.00  0.00           N  
HETATM   40  C21 UNL     1       8.860   1.405  -0.191  1.00  0.00           C  
HETATM   41  C22 UNL     1       8.026  -1.482  -0.891  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.071  -1.541  -2.299  1.00  0.00           O  
HETATM   43  C23 UNL     1       7.245  -2.747  -0.410  1.00  0.00           C  
HETATM   44  O13 UNL     1       7.322  -3.763  -1.350  1.00  0.00           O  
HETATM   45  C24 UNL     1      -5.994  -2.127   0.277  1.00  0.00           C  
HETATM   46  N7  UNL     1      -5.093  -3.059   0.652  1.00  0.00           N  
HETATM   47  C25 UNL     1      -5.174  -4.342   0.188  1.00  0.00           C  
HETATM   48  O14 UNL     1      -4.311  -5.159   0.576  1.00  0.00           O  
HETATM   49  N8  UNL     1      -6.169  -4.662  -0.656  1.00  0.00           N  
HETATM   50  C26 UNL     1      -7.111  -3.796  -1.076  1.00  0.00           C  
HETATM   51  O15 UNL     1      -8.047  -4.050  -1.856  1.00  0.00           O  
HETATM   52  C27 UNL     1      -7.032  -2.478  -0.599  1.00  0.00           C  
HETATM   53  N9  UNL     1      -7.966  -1.493  -1.029  1.00  0.00           N  
HETATM   54  H1  UNL     1      -9.949   3.026  -2.040  1.00  0.00           H  
HETATM   55  H2  UNL     1     -10.407   3.487  -0.362  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.958   4.191  -1.136  1.00  0.00           H  
HETATM   57  H4  UNL     1      -9.582   0.562  -1.653  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.950   1.728   1.400  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.520   4.246   0.620  1.00  0.00           H  
HETATM   60  H7  UNL     1      -7.409   3.734   2.034  1.00  0.00           H  
HETATM   61  H8  UNL     1      -8.337   4.470   0.690  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.692   0.574   1.896  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.148  -1.079   1.959  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.723   0.259  -0.743  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.529  -0.972  -1.041  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.938   2.055   0.120  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.427   2.403  -1.365  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.596   1.390   2.084  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.534   3.225   0.192  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.300   1.555   0.060  1.00  0.00           H  
HETATM   71  H18 UNL     1      -0.206   1.647   1.889  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.925   1.285   0.748  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.901  -3.214  -2.501  1.00  0.00           H  
HETATM   74  H21 UNL     1       5.113  -3.255   1.301  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.466  -3.723  -0.349  1.00  0.00           H  
HETATM   76  H23 UNL     1       5.660  -1.757  -1.359  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.558   0.100  -1.271  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.707   0.728   2.100  1.00  0.00           H  
HETATM   79  H26 UNL     1       9.939   4.641   2.082  1.00  0.00           H  
HETATM   80  H27 UNL     1      11.669   4.195   1.832  1.00  0.00           H  
HETATM   81  H28 UNL     1      11.163   2.263  -2.482  1.00  0.00           H  
HETATM   82  H29 UNL     1       9.037  -1.525  -0.492  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.172  -1.276  -2.668  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.610  -3.027   0.598  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.827  -4.496  -0.891  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.303  -2.877   1.320  1.00  0.00           H  
HETATM   87  H34 UNL     1      -6.213  -5.654  -1.026  1.00  0.00           H  
HETATM   88  H35 UNL     1      -8.750  -1.756  -1.687  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3    7
CONECT    3    4   57
CONECT    4    5    5   53
CONECT    5    6    9
CONECT    6    7    7   58
CONECT    7    8
CONECT    8   59   60   61
CONECT    9   10   45
CONECT   10   11   62   63
CONECT   11   12   13   64
CONECT   12   65
CONECT   13   14   15   66
CONECT   14   67
CONECT   15   16   17   68
CONECT   16   69
CONECT   17   18   70   71
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   72
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   73
CONECT   26   27
CONECT   27   28   74   75
CONECT   28   29   43   76
CONECT   29   30
CONECT   30   31   41   77
CONECT   31   32   40
CONECT   32   33   33   78
CONECT   33   34
CONECT   34   35   35   40
CONECT   35   36   37
CONECT   36   79   80
CONECT   37   38   38
CONECT   38   39   81
CONECT   39   40   40
CONECT   41   42   43   82
CONECT   42   83
CONECT   43   44   84
CONECT   44   85
CONECT   45   46   52   52
CONECT   46   47   86
CONECT   47   48   48   49
CONECT   49   50   87
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   88
END

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END

Synonyms

Value	Source
1,5-Dihydro-fad	ChEBI
DIHYDROFLAVINE-adenine dinucleotide	ChEBI
Flavin adenine dinucleotide (reduced)	ChEBI
1,5-Dihydro-p-5-ester with adenosine	HMDB
1,5-Dihydro-riboflavin 5'-(trihydrogen diphosphate) p'->5'-ester with adenosine	HMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate}	HMDB
Adenosine 5-(trihydrogen pyrophosphate)	HMDB
Adenosine pyrophosphate 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Benzo[GR]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv	HMDB
Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv	HMDB
Dihydro-fad	HMDB
FADH2	HMDB
FDA	HMDB
Flavin adenine dinucleotide reduced	HMDB
Reduced flavine adenine dinucleotide	HMDB

Molecular Formula

C₂₇H₃₅N₉O₁₅P₂

Average Mass

787.5656

Monoisotopic Mass

787.172784519

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

fadh(.)

CAS Registry Number

1910-41-4

SMILES

[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C(O)N=C3O)C=C(C)C(C)=C2

InChI Identifier

InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChI Key

YPZRHBJKEMOYQH-UYBVJOGSSA-N

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
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Flavin
Pentose phosphate
Pentose-5-phosphate
Alkyldiarylamine
Glycosyl compound
N-glycosyl compound
6-aminopurine
Organic pyrophosphate
Pentose monosaccharide
Pteridine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Imidolactam
Benzenoid
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Alkyl phosphate
Azole
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Vinylogous amide
Urea
Lactam
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Polyol
Primary amine
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin adenine dinucleotide (CHEBI:17877 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.39 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-4.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	355.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	69.69 Å³	ChemAxon
Number of Rings	6	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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g70-0024960400-5de09e4bdf0187b78529	2017-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0001200900-b0740b3d33d50996ccde	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000m-0105900000-3abff26d5bb35f8527b8	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-0931700000-73f360589a13230eea7a	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0932110400-58a2ec43460cf9df1c4d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930000000-15d7e9b22a8286323cc5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0960000000-64746c5025e9c53c89b3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-1675510900-39158f1ef2e33daa689e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-4940100000-64cc07487da7b6c45ba2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-4900000000-4da9166c58a097f7d7ef	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0104000900-487b1a93da5295026592	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0964110400-9a24ca36f159cc16d182	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-0693100000-d2fe9957910ae7607fd3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-5c202a395443de89e132	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005i-9611010700-e3e8cae89c8f03508db4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-9735640500-89a663c6bc64f3d8f9f1	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191822	Heme oxygenase 2	Unknown	P30519	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191868	Glycerol-3-phosphate dehydrogenase, mitochondrial	Unknown	P43304	Homo sapiens
MMDBp0191869	Heme oxygenase 1	Unknown	P09601	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0192340	Flavin reductase (NADPH)	Unknown	P30043	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0191676	L-2-hydroxyglutarate dehydrogenase, mitochondrial	Enzyme	Q9H9P8	Saccharomyces cerevisiae
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
LPS and Citrate Signaling and Inflammation
Immunometabolism Pathway (Bacterial Activation)
Immunometabolism Pathway (Viral Activation)
Viral Sepsis

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000193	2-Methylbutyryl-CoA	Tiglyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	11013134
MMDBr0000194	Butyryl-CoA	Crotonoyl-CoA	acyl-CoA dehydrogenase family, member 10	VMH; KEGG	2565344
MMDBr0000195	Isovaleryl-CoA	3-Methylcrotonyl-CoA	isovaleryl-CoA dehydrogenase	VMH; KEGG	9214289
MMDBr0000196	Isobutyryl-CoA	Methacrylyl-CoA	acyl-CoA dehydrogenase family, member 8	VMH	11013134
MMDBr0000201	3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA	3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA	acyl-CoA oxidase 2, branched chain	VMH	11181649
MMDBr0000472	Choline	Betaine aldehyde	choline dehydrogenase	VMH	15321791
MMDBr0000667	zymosterol intermediate 2	5a-Cholest-8-en-3b-ol	24-dehydrocholesterol reductase	VMH	17984220 19520779 19520780
MMDBr0000668	5a-Cholesta-7,24-dien-3b-ol	Lathosterol	cytochrome P450, family 7, subfamily A, polypeptide 1	VMH	17984220 19520779 19520780
MMDBr0000669	Desmosterol	Cholesterol	24-dehydrocholesterol reductase	VMH	17984220 19520779 19520780
MMDBr0000672	Dihydroceramide	Ceramide (d18:1/18:0)	delta(4)-desaturase, sphingolipid 1	VMH	9188692
MMDBr0000715	Dimethylglycine	Formaldehyde	dimethylglycine dehydrogenase	VMH	10767172 1123190
MMDBr0001148	Tetradecanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001149	Pentadecanoyl Coenzyme A	Propionyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001150	Palmityl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001151	Palmityl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001153	(2E)-Hexadecenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001154	Palmitoleyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001155	Heptadecanoyl Coenzyme A	Propionyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001156	Stearoyl-CoA	Palmityl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001158	Trans-Octadec-2-enoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001159	11-Octadecenoyl Coenzyme A	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001160	oleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001161	Linoleoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001162	Alpha-Linolenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001165	Stearidonoyl CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001167	Eicosanoyl-CoA	Stearoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001169	8Z,11Z,14Z-eicosatrienoyl-CoA	Gamma-linolenoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001170	Arachidonyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001171	Eicosatetranoyl coenzyme A	Stearidonoyl CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001174	Adrenyl coenzyme A	Arachidonyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001180	Cervonyl Coenzyme A	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001190	Octanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001255	Glycerol 3-phosphate	Dihydroxyacetone phosphate	glycerol-3-phosphate dehydrogenase 2 (mitochondrial)	VMH	11385633 8549872
MMDBr0001344	Glutaryl-CoA	Crotonoyl-CoA	glutaryl-CoA dehydrogenase	VMH; KEGG	30371894
MMDBr0001974	Propionyl-CoA	Acrylyl-CoA	acyl-CoA dehydrogenase family, member 10	VMH	12359132 12359260 15560374 2565344 3035565 7698750 8276399
MMDBr0001999	L-Proline	L-D-1-Pyrroline-5-carboxylic acid	proline dehydrogenase (oxidase) 1	VMH; KEGG	30371894
MMDBr0002094	Sarcosine	Glycine	sarcosine dehydrogenase	VMH	10444331
MMDBr0002184	Succinic acid	Fumaric acid	succinate dehydrogenase complex, subunit A, flavoprotein (Fp)	VMH; KEGG	30371894
MMDBr0002975	oleoyl-CoA	Trans,Cis-Octadeca-2,9-Dienoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	30371894
MMDBr0003988	Linoleoyl-CoA	Trans,Cis,Cis-2,9,12-Octadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	10407780 11356167 8973539
MMDBr0003989	Linoleoyl-CoA	Trans,Cis,Cis-2,9,12-Octadecatrienoyl Coenzyme A	acyl-CoA oxidase 1, palmitoyl	VMH	10407780 11356167 8973539
MMDBr0003990	Cis,Cis-Palmito-7,10-Dienoyl Coenzyme A	Trans,Cis,Cis-2,7,10-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	10407780 11356167 8973539
MMDBr0003991	Cis,Cis-Palmito-7,10-Dienoyl Coenzyme A	Trans,Cis,Cis-2,7,10-Hexadecatrienoyl Coenzyme A	acyl-CoA oxidase 1, palmitoyl	VMH	10407780 11356167 8973539
MMDBr0003992	4-Decenoyl Coenzyme A	trans-Delta2, cis-delta4-decadienoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	10407780 11356167 8973539
MMDBr0004400	Palmitoleyl-CoA	Trans,Cis-Hexadeca-2,9-Dienoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	1047780 11135616 8973539
MMDBr0004401	Palmitoleyl-CoA	Trans,Cis-Hexadeca-2,9-Dienoyl Coenzyme A	acyl-CoA oxidase 1, palmitoyl	VMH	1047780 11135616 8973539
MMDBr0004402	Cis-Myrist-7-Enoyl Coenzyme A	Trans,Cis-Myristo-2,7-Dienoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	1047780 11135616 8973539
MMDBr0004403	Cis-Myrist-7-Enoyl Coenzyme A	Trans,Cis-Myristo-2,7-Dienoyl Coenzyme A	acyl-CoA oxidase 1, palmitoyl	VMH	1047780 11135616 8973539
MMDBr0004600	4(R),8-Dimethyl-Nonanoyl Coenzyme A	4(R),8-Dimethyl-Trans-2-Nonenoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	10407780 9469587 9819701
MMDBr0004601	2(S),6-Dimethyl-Heptanoyl Coenzyme A	2,6-Dimethyl-Trans-2-Heptenoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	10407780 9469587 9819701
MMDBr0004602	4-Methyl-Pentanoyl Coenzyme A	4-Methyl-Trans-2-Pentenoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	10407780 9469587 9819701
MMDBr0004686	Arachidonic acid	5,6-Epoxy-8,11,14-eicosatrienoic acid	Not Available	VMH	8651708
MMDBr0004687	Arachidonic acid	5,6-Epoxy-8,11,14-eicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	8651708
MMDBr0004688	Arachidonic acid	11,12-Epoxyeicosatrienoic acid	Not Available	VMH	8651708
MMDBr0004689	Arachidonic acid	11,12-Epoxyeicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	8651708
MMDBr0004690	Arachidonic acid	8,9-Epoxyeicosatrienoic acid	Not Available	VMH	8651708
MMDBr0004691	Arachidonic acid	8,9-Epoxyeicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	8651708
MMDBr0004692	Arachidonic acid	14,15-Epoxy-5,8,11-eicosatrienoic acid	Not Available	VMH	8651708
MMDBr0004693	Arachidonic acid	14,15-Epoxy-5,8,11-eicosatrienoic acid	cytochrome P450, family 19, subfamily A, polypeptide 1	VMH	8651708
MMDBr0005175	4-Decenoyl Coenzyme A	trans-Delta2, cis-delta4-decadienoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	15337167
MMDBr0005183	4,7-Decadienoyl Coenzyme A	2,4,7-Decatrienoyl Coenzyme A	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	15337167
MMDBr0005191	Decanoyl-CoA (N-C10:0CoA)	(S)-Hydroxydecanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	1730577 1912723 7318031
MMDBr0005192	Decanoyl-CoA (N-C10:0CoA)	Octanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005196	Undecanoyl Coenzyme A	Nonanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478 HMDB00847
MMDBr0005197	5-Dodecenoyl Coenzyme A	3-Decenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005205	Lauroyl-CoA	Decanoyl-CoA (N-C10:0CoA)	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005207	Lauroyl-CoA	(S)-3-Hydroxydodecanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	1730577 HMDB00387
MMDBr0005213	Tridecanoyl Coenzyme A	Undecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005214	7-Tetradecenoyl Coenzyme A	5-Dodecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005216	7-Tetradecenoyl Coenzyme A	3-Hydroxy Tetradecenoyl-7 Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	21281499
MMDBr0005217	5,8,11-Tetradecatrienoyl Coenzyme A	3,6,9-Dodecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005219	Tetradecanoyl-CoA	Lauroyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005221	Tetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	11427448
MMDBr0005225	Pentadecanoyl Coenzyme A	Tridecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005228	Palmitoleyl-CoA	7-Tetradecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005230	7,10-Hexadecadienoyl Coenzyme A	5,8-Tetradecadienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005231	Trans7,10-Hexadecadienoyl Coenzyme A	3-Hydroxy Trans7,10-Hexadecadienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	21281499
MMDBr0005233	7,10,13-Hexadecatrienoyl Coenzyme A	5,8,11-Tetradecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005234	4,7,10-Hexadecatrienoyl Coenzyme A	2,4,7,10-Hexadecatetraenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	17374501
MMDBr0005242	4,7,10,13-Hexadecatetraenoyl Coenzyme A	2,4,7,10,13-Hexadecapentaenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	17374501
MMDBr0005250	Palmityl-CoA	Tetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005252	Palmityl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	9510849 10657369
MMDBr0005256	Heptadecanoyl Coenzyme A	Pentadecanoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	18391478
MMDBr0005257	11-Octadecenoyl Coenzyme A	Palmitoleyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005259	Octadecenoyl Coenzyme A	3-Hydroxyoctadecenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	9510849
MMDBr0005260	Linoleoyl-CoA	7,10-Hexadecadienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH
MMDBr0005261	Gamma-linolenoyl-CoA	4,7,10-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005262	Alpha-Linolenoyl-CoA	7,10,13-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005265	Stearidonoyl CoA	4,7,10,13-Hexadecatetraenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005268	Stearoyl-CoA	(3R)-3-hydroxy-stearoyl-CoA	Not Available	VMH	11751554
MMDBr0005271	5,8,11,14,17-Eicosapentenoyl Coenzyme A	3,6,9,12,15-Octadecapentenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005273	Docosa-4,7,10,13,16-pentaenoyl CoA	2,4,7,10,13,16-Docosahexenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	17374501
MMDBr0005280	Cervonyl Coenzyme A	2,4,7,10,13,16,19-Docosaheptenoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	17374501
MMDBr0005291	Pentanoyl Coenzyme A	Propionyl-CoA	acetyl-CoA acyltransferase 2	VMH	10200137
MMDBr0005299	Hexanoyl-CoA	Butyryl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005302	Heptanoyl Coenzyme A	Pentanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478
MMDBr0005303	5-Octenoyl Coenzyme A	3-Hexenoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005305	Octanoyl-CoA	Hexanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	20195903 20490924 17143551
MMDBr0005308	4,8 Dimethylnonanoyl Coenzyme A	2,6-Dimethylheptanoyl-CoA	Not Available	VMH	9469587 HMDB06258 9714723 11591435
MMDBr0005309	Nonanoyl Coenzyme A	Heptanoyl Coenzyme A	acetyl-CoA acyltransferase 2	VMH	18391478 HMDB00666
MMDBr0005314	Trans4Decenoyl Coenzyme A	Cis2Trans4Decadienoyl Coenzyme A	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	15337167
MMDBr0005471	Ubiquinone-1	Ubiquinol-10	electron-transfer-flavoprotein, alpha polypeptide	VMH	30371894
MMDBr0005483	Glycerol 3-phosphate	Dihydroxyacetone phosphate	Not Available	VMH	30371894
MMDBr0007012	Glutaryl-CoA	Glutaconoyl-CoA	Not Available	VMH	30371894
MMDBr0007032	Glutaryl-CoA	Crotonoyl-CoA	Not Available	VMH	30371894
MMDBr0007198	(S)-malate(2-)	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0007212	4-Hydroxyproline	Pyrroline hydroxycarboxylic acid	Not Available	VMH	30371894
MMDBr0007544	L-Proline	L-D-1-Pyrroline-5-carboxylic acid	Not Available	VMH; KEGG	30371894
MMDBr0007573	Succinic acid	Fumaric acid	Not Available	VMH	30371894
MMDBr0007818	Glycerol 3-phosphate	Dihydroxyacetone phosphate	Not Available	VMH	30371894
MMDBr0008118	Gluconic acid	2-Dehydro-D-gluconate	Not Available	VMH	30371894
MMDBr0008126	dUMP	5-Thymidylic acid	Not Available	VMH	30371894
MMDBr0008316	Isovaleryl-CoA	3-Methylcrotonyl-CoA	Not Available	VMH	30371894
MMDBr0008488	2-Methylbutyryl-CoA	Tiglyl-CoA	Not Available	VMH	30371894
MMDBr0008489	Isobutyryl-CoA	Methacrylyl-CoA	Not Available	VMH	30371894
MMDBr0008495	L-Pipecolic acid	2,3,4,5-Tetrahydro-2-pyridinecarboxylic acid	Not Available	VMH	30371894
MMDBr0008525	(S)-malate(2-)	Oxalacetic acid	Not Available	VMH	30371894
MMDBr0008527	Glycerol 3-phosphate	Dihydroxyacetone phosphate	Not Available	VMH	30371894
MMDBr0008534	Butyryl-CoA	Crotonoyl-CoA	Not Available	VMH	30371894
MMDBr0008536	Succinic acid	Fumaric acid	Not Available	VMH	30371894
MMDBr0008610	Glutaryl-CoA	Trans-Delta-2-Glutaryl Coenzyme A	Not Available	VMH	30371894
MMDBr0008617	Glutaryl-CoA	Glutaconyl Coenzyme A	Not Available	VMH	30371894
MMDBr0008832	Heptadecanoyl Coenzyme A	Trans-Delta-2-Heptadecanoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	30371894
MMDBr0009312	Dihydroxyacetone phosphate	Glycerol 3-phosphate	glycerol-3-phosphate dehydrogenase 2 (mitochondrial)	VMH; KEGG	30371894
MMDBr0009370	Oxoglutaric acid	2-Hydroxyglutarate	L-2-hydroxyglutarate dehydrogenase	VMH; KEGG	30371894
MMDBr0009480	20-Carboxy-leukotriene B4	18-Carboxy Dinor Leukotriene B4	Not Available	VMH	30371894
MMDBr0010040	Docosanoyl-CoA	trans-docos-2-enoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010044	Eicosanoyl-CoA	(2E)-eicosenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010048	Stearoyl-CoA	Trans-Octadec-2-enoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010052	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010053	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010054	Lauroyl-CoA	(2E)-Dodecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010055	Decanoyl-CoA (N-C10:0CoA)	(2E)-Decenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010056	Octanoyl-CoA	(2E)-Octenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010057	Hexanoyl-CoA	trans-2-Hexenoyl-CoA	acyl-CoA dehydrogenase, short/branched chain	VMH	30371894
MMDBr0010058	Heneicosanoyl Coenzyme A	(2E)-Heneicosenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010062	Nonadecanoyl Coenzyme A	(2E)-Nonadecenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010066	Heptadecanoyl Coenzyme A	(2E)-Heptadecenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010070	Pentadecanoyl Coenzyme A	(2E)-Pentadecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010074	Tridecanoyl-CoA	(2E)-Tridecenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010078	Undecanoyl-CoA	(2E)-Undecenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010082	Nonanoyl-CoA	(2E)-Nonenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010086	Heptanoyl-CoA	(2E)-Heptenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010090	Pentanoyl-CoA	(2E)-Pentenoyl-CoA	acyl-CoA dehydrogenase, short/branched chain	VMH	30371894
MMDBr0010094	13Z-docosenoyl-CoA	Trans,Cis-2,13-Docosadienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010098	11Z-Eicosenoyl Coenzyme A	Trans,Cis-2,11-Eicosadienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010103	7Z-Hexadecenoyl Coenzyme A	Trans,Cis-Hexadeca-2,7-Dienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010107	5Z-tetradecenoyl-CoA	Trans,Cis-Myristo-2,5-Dienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010111	13Z-Eicosenoyl Coenzyme A	Trans,Cis-2,13-Eicosadienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010115	11Z-Octadecenoyl Coenzyme A	Trans,Cis-Octadeca-2,11-Dienoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010120	cis,cis-3,6-Dodecadienoyl-CoA	trans,cis-Lauro-2,6-dienoyl-CoA	enoyl CoA hydratase 1, peroxisomal	VMH	30371894
MMDBr0010162	10Z-Heptadecenoyl Coenzyme A	Propionyl-CoA	Not Available	VMH	30371894
MMDBr0010163	9Z-Heptadecenoyl Coenzyme A	Propionyl-CoA	Not Available	VMH	30371894
MMDBr0010184	8Z,11Z,14Z-eicosatrienoyl-CoA	Trans-2-Cis,Cis,Cis-8,11,14-Eicosatetraenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010188	Gamma-linolenoyl-CoA	2E,6Z,9Z,12Z-Octadecatetraenoyl Coenzyme A	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010200	4,8 Dimethylnonanoyl Coenzyme A	4(R),8-Dimethyl-Trans-2-Nonenoyl Coenzyme A	acyl-CoA dehydrogenase, long chain	VMH	30371894
MMDBr0010983	Butyryl-CoA	Crotonoyl-CoA	Not Available	VMH	30371894
MMDBr0010989	4-Hydroxyproline	Pyrroline hydroxycarboxylic acid	Not Available	VMH	30371894
MMDBr0011025	Oxoglutaric acid	Succinic acid	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	239	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human subgingival plaque	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	299	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	132	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Deinococcus-thermus	1
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant		FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0001197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030853

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Flavin adenine dinucleotide

METLIN ID

6073

PubChem Compound

446013

PDB ID

Not Available

ChEBI ID

17877

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramsey AJ, Jorns MS: Effect of 5-deazaflavin on energy transduction during catalysis by Escherichia coli DNA photolyase. Biochemistry. 1992 Sep 15;31(36):8437-41. doi: 10.1021/bi00151a007. [PubMed:1390627 ]
Ramsey AJ, Alderfer JL, Jorns MS: Energy transduction during catalysis by Escherichia coli DNA photolyase. Biochemistry. 1992 Aug 11;31(31):7134-42. doi: 10.1021/bi00146a015. [PubMed:1643047 ]
Jorns MS: DNA photorepair: chromophore composition and function in two classes of DNA photolyases. Biofactors. 1990 Oct;2(4):207-11. [PubMed:2282137 ]
Zeller HD, Hille R, Jorns MS: Bacterial sarcosine oxidase: identification of novel substrates and a biradical reaction intermediate. Biochemistry. 1989 Jun 13;28(12):5145-54. doi: 10.1021/bi00438a035. [PubMed:2475174 ]

Showing metabocard for FADH2 (MMDBc0029586)

MOL for #<Metabolite:0x00007f667f4a6310>

3D MOL for #<Metabolite:0x00007f667f4a6310>

3D SDF for #<Metabolite:0x00007f667f4a6310>

3D-SDF for #<Metabolite:0x00007f667f4a6310>

PDB for #<Metabolite:0x00007f667f4a6310>

3D PDB for #<Metabolite:0x00007f667f4a6310>

SMILES for #<Metabolite:0x00007f667f4a6310>

INCHI for #<Metabolite:0x00007f667f4a6310>

Structure for #<Metabolite:0x00007f667f4a6310>

3D Structure for #<Metabolite:0x00007f667f4a6310>