NP-MRD: Showing NP-Card for FADH (NP0001398)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:45:02 UTC

NP-MRD ID

NP0001398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FADH

Description

FADH is the reduced form of flavin adenine dinucleotide (FAD). FAD is synthesized from riboflavin and two molecules of ATP. Riboflavin is phosphorylated by ATP to give riboflavin 5-phosphate (FMN). FAD is then formed from FMN by the transfer of an AMP moiety from a second molecule of ATP. FADH is generated in each round of fatty acid oxidation, and the fatty acyl chain is shortened by two carbon atoms as a result of these reactions; because oxidation is on the beta carbon, this series of reactions is called the beta-oxidation pathway. In the citric acid cycle, FADH is involved in the harvesting of high-energy electrons from carbon fuels; the citric acid cycle itself neither generates a large amount of ATP nor includes oxygen as a reactant. Instead, the citric acid cycle removes electrons from acetyl CoA and uses these electrons to form FADH.

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>
NP0001398

> <DATABASE_NAME>
NP-MRD

> <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

View in JSmol View NMR Assignments

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

Chemical Formula

C₂₇H₃₅N₉O₁₅P₂

Average Mass

787.5656 Da

Monoisotopic Mass

787.17278 Da

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

CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

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 )

Physical Properties

State

Solid

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	2.65 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

External Links

HMDB ID

HMDB0001197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Ramsey AJ, Alderfer JL, Jorns MS: Energy transduction during catalysis by Escherichia coli DNA photolyase. Biochemistry. 1992 Aug 11;31(31):7134-42. [PubMed:1643047 ]
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. [PubMed:1390627 ]
Jorns MS: DNA photorepair: chromophore composition and function in two classes of DNA photolyases. Biofactors. 1990 Oct;2(4):207-11. [PubMed:2282137 ]
Osswald M, Fingerhut BP: Electron Transfer-Induced Active Site Structural Relaxation in 64-Photolyase of Drosophila melanogaster. J Phys Chem B. 2021 Aug 12;125(31):8690-8702. doi: 10.1021/acs.jpcb.1c02951. Epub 2021 Jul 29. [PubMed:34323497 ]
Pimviriyakul P, Jaruwat A, Chitnumsub P, Chaiyen P: Structural insights into a flavin-dependent dehalogenase HadA explain catalysis and substrate inhibition via quadruple pi-stacking. J Biol Chem. 2021 Aug;297(2):100952. doi: 10.1016/j.jbc.2021.100952. Epub 2021 Jul 10. [PubMed:34252455 ]
Gindt YM, Connolly G, Vonder Haar AL, Kikhwa M, Schelvis JPM: Investigation of the pH-dependence of the oxidation of FAD in VcCRY-1, a member of the cryptochrome-DASH family. Photochem Photobiol Sci. 2021 Jun;20(6):831-841. doi: 10.1007/s43630-021-00063-5. Epub 2021 Jun 6. [PubMed:34091863 ]

Showing NP-Card for FADH (NP0001398)

MOL for NP0001398 (FADH)

3D MOL for NP0001398 (FADH)

3D SDF for NP0001398 (FADH)

3D-SDF for NP0001398 (FADH)

PDB for NP0001398 (FADH)

3D PDB for NP0001398 (FADH)

SMILES for NP0001398 (FADH)

INCHI for NP0001398 (FADH)

Structure for NP0001398 (FADH)

3D Structure for NP0001398 (FADH)