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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (14) Show 14 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:58:04 UTC

HMDB ID

HMDB0001197

Secondary Accession Numbers

HMDB0006252
HMDB0006358
HMDB01197
HMDB06252
HMDB06358

Metabolite 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>
HMDB0001197

> <DATABASE_NAME>
hmdb

> <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 View Stereo Labels

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 Molecular Weight

787.5656

Monoisotopic Molecular Weight

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

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

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	249.715	32859911
AllCCS	[M-H]-	241.408	32859911
DeepCCS	[M+H]+	232.545	30932474
DeepCCS	[M-H]-	230.72	30932474
DeepCCS	[M-2H]-	264.676	30932474
DeepCCS	[M+Na]+	238.451	30932474
AllCCS	[M+H]+	249.7	32859911
AllCCS	[M+H-H2O]+	249.7	32859911
AllCCS	[M+NH4]+	249.7	32859911
AllCCS	[M+Na]+	249.7	32859911
AllCCS	[M-H]-	241.4	32859911
AllCCS	[M+Na-2H]-	244.8	32859911
AllCCS	[M+HCOO]-	248.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FADH	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	6506.4	Standard polar	33892256
FADH	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	3759.8	Standard non polar	33892256
FADH	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	7353.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g70-0024960400-5de09e4bdf0187b78529	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FADH GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - FADH Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-0001200900-b0740b3d33d50996ccde	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - FADH Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000m-0105900000-3abff26d5bb35f8527b8	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - FADH Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000i-0931700000-73f360589a13230eea7a	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 10V, Positive-QTOF	splash10-000i-0932110400-58a2ec43460cf9df1c4d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 20V, Positive-QTOF	splash10-000i-0930000000-15d7e9b22a8286323cc5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 40V, Positive-QTOF	splash10-000i-0960000000-64746c5025e9c53c89b3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 10V, Negative-QTOF	splash10-0159-1675510900-39158f1ef2e33daa689e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 20V, Negative-QTOF	splash10-001l-4940100000-64cc07487da7b6c45ba2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 40V, Negative-QTOF	splash10-0a7i-4900000000-4da9166c58a097f7d7ef	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 10V, Positive-QTOF	splash10-000i-0104000900-487b1a93da5295026592	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 20V, Positive-QTOF	splash10-000i-0964110400-9a24ca36f159cc16d182	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 40V, Positive-QTOF	splash10-052u-0693100000-d2fe9957910ae7607fd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 10V, Negative-QTOF	splash10-000i-0000000900-5c202a395443de89e132	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 20V, Negative-QTOF	splash10-005i-9611010700-e3e8cae89c8f03508db4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FADH 40V, Negative-QTOF	splash10-05r0-9735640500-89a663c6bc64f3d8f9f1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Citric Acid Cycle
Glycerol Phosphate Shuttle		Not Available
Congenital lactic acidosis		Not Available
Fumarase deficiency		Not Available
Mitochondrial complex II deficiency		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

FADH2

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kavakli I Halil; Sancar Aziz Analysis of the role of intraprotein electron transfer in photoreactivation by DNA photolyase in vivo. Biochemistry (2004), 43(48), 15103-10.

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:2475174 ]
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 ]

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Reactions

Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADH	details
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADH	details
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADH	details
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details

Enzyme Details

2. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Reactions

Butyryl-CoA + FAD → FADH + Crotonoyl-CoA	details
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details

Enzyme Details

3. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Propionyl-CoA + FAD → FADH + Acrylyl-CoA	details
Butyryl-CoA + FAD → FADH + Crotonoyl-CoA	details
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADH	details
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADH	details
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADH	details
Isovaleryl-CoA + FAD → 3-Methylcrotonyl-CoA + FADH	details
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details

Enzyme Details

4. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Reactions

Butyryl-CoA + FAD → FADH + Crotonoyl-CoA	details
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADH	details
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADH	details
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADH	details
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADH	details
OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADH	details
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADH	details
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADH	details
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADH	details

Enzyme Details

5. Heme oxygenase 2

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Heme oxygenase 2 could be implicated in the production of carbon monoxide in brain where it could act as a neurotransmitter.
Gene Name:: HMOX2
Uniprot ID:: P30519
Molecular weight:: 36032.615

Reactions

Hemoglobin + FADH + Oxygen → Globin + Biliverdin + Carbon monoxide + Iron + FAD + Water	details

Enzyme Details

6. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Reactions

Isovaleryl-CoA + FAD → 3-Methylcrotonyl-CoA + FADH	details

Enzyme Details

7. Peroxisomal acyl-coenzyme A oxidase 3

General function:: Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:: Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:: ACOX3
Uniprot ID:: O15254
Molecular weight:: 69574.075

Reactions

Butyryl-CoA + FAD → FADH + Crotonoyl-CoA	details
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADH	details
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADH	details
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADH	details
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADH	details
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADH	details
OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADH	details
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADH	details
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADH	details
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADH	details

Enzyme Details

8. Glycerol-3-phosphate dehydrogenase, mitochondrial

General function:: Involved in calcium ion binding
Specific function:: Not Available
Gene Name:: GPD2
Uniprot ID:: P43304
Molecular weight:: 80851.99

Reactions

Glycerol 3-phosphate + FAD → Dihydroxyacetone phosphate + FADH	details

Enzyme Details

9. Heme oxygenase 1

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed.
Gene Name:: HMOX1
Uniprot ID:: P09601
Molecular weight:: 32818.345

Reactions

Hemoglobin + FADH + Oxygen → Globin + Biliverdin + Carbon monoxide + Iron + FAD + Water	details

Enzyme Details

10. Glutaryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer flavoprotein as its electron acceptor. Isoform Short is inactive.
Gene Name:: GCDH
Uniprot ID:: Q92947
Molecular weight:: 48126.715

Reactions

Glutaryl-CoA + FAD → FADH + Crotonoyl-CoA + Carbon dioxide	details

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Showing metabocard for FADH (HMDB0001197)

MOL for HMDB0001197 (FADH)

3D MOL for HMDB0001197 (FADH)

3D SDF for HMDB0001197 (FADH)

3D-SDF for HMDB0001197 (FADH)

PDB for HMDB0001197 (FADH)

3D PDB for HMDB0001197 (FADH)

SMILES for HMDB0001197 (FADH)

INCHI for HMDB0001197 (FADH)

Structure for HMDB0001197 (FADH)

3D Structure for HMDB0001197 (FADH)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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