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Showing metabocard for FADH (HMDB0001197)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (14) Show 14 proteinsXML
enzymes (14) Show 14 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:58:04 UTC
HMDB IDHMDB0001197
Secondary Accession Numbers
  • HMDB0006252
  • HMDB0006358
  • HMDB01197
  • HMDB06252
  • HMDB06358
Metabolite Identification
Common NameFADH
DescriptionFADH 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
Data?1588107461
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001197 (FADH)


  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
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    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
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    7.9808    8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 29  8  2  0  0  0  0
 29 22  1  0  0  0  0
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 30 23  2  0  0  0  0
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 35  5  1  0  0  0  0
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 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 26 60  1  6  0  0  0
M  END
Download

3D MOL for HMDB0001197 (FADH)

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
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    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
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    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
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 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
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 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
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 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
Download

3D SDF for HMDB0001197 (FADH)


  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

$$$$
Download

3D-SDF for HMDB0001197 (FADH)

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
Download

PDB for HMDB0001197 (FADH)

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
Download

3D PDB for HMDB0001197 (FADH)

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
Download

SMILES for HMDB0001197 (FADH)

[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
Download

INCHI for HMDB0001197 (FADH)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,5-Dihydro-fadChEBI
DIHYDROFLAVINE-adenine dinucleotideChEBI
Flavin adenine dinucleotide (reduced)ChEBI
1,5-Dihydro-p-5-ester with adenosineHMDB
1,5-Dihydro-riboflavin 5'-(trihydrogen diphosphate) p'->5'-ester with adenosineHMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazineHMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazineHMDB
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)alloxazineHMDB
Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazineHMDB
Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazineHMDB
Benzo[GR]pteridine riboflavin 5'-(trihydrogen diphosphate) derivHMDB
Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) derivHMDB
Dihydro-fadHMDB
FADH2HMDB
FDAHMDB
Flavin adenine dinucleotide reducedHMDB
Reduced flavine adenine dinucleotideHMDB
Chemical FormulaC27H35N9O15P2
Average Molecular Weight787.5656
Monoisotopic Molecular Weight787.172784519
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 Namefadh(.)
CAS Registry Number1910-41-4
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 KeyYPZRHBJKEMOYQH-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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassFlavin nucleotides
Sub ClassNot Available
Direct ParentFlavin 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.65 g/LALOGPS
logP-0.23ALOGPS
logP-4.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area355.76 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity188.8 m³·mol⁻¹ChemAxon
Polarizability69.69 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+249.71532859911
AllCCS[M-H]-241.40832859911
DeepCCS[M+H]+232.54530932474
DeepCCS[M-H]-230.7230932474
DeepCCS[M-2H]-264.67630932474
DeepCCS[M+Na]+238.45130932474
AllCCS[M+H]+249.732859911
AllCCS[M+H-H2O]+249.732859911
AllCCS[M+NH4]+249.732859911
AllCCS[M+Na]+249.732859911
AllCCS[M-H]-241.432859911
AllCCS[M+Na-2H]-244.832859911
AllCCS[M+HCOO]-248.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.52 minutes32390414
Predicted by Siyang on May 30, 202211.0947 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.19 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid517.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid699.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid192.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid64.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid373.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid395.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)798.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid650.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid234.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid777.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate572.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water595.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FADHCC1=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)N16506.4Standard polar33892256
FADHCC1=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)N13759.8Standard non polar33892256
FADHCC1=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)N17353.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g70-0024960400-5de09e4bdf0187b785292017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - FADH GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - FADH Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000i-0001200900-b0740b3d33d50996ccde2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - FADH Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000m-0105900000-3abff26d5bb35f8527b82012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - FADH Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000i-0931700000-73f360589a13230eea7a2012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 10V, Positive-QTOFsplash10-000i-0932110400-58a2ec43460cf9df1c4d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 20V, Positive-QTOFsplash10-000i-0930000000-15d7e9b22a8286323cc52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 40V, Positive-QTOFsplash10-000i-0960000000-64746c5025e9c53c89b32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 10V, Negative-QTOFsplash10-0159-1675510900-39158f1ef2e33daa689e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 20V, Negative-QTOFsplash10-001l-4940100000-64cc07487da7b6c45ba22016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 40V, Negative-QTOFsplash10-0a7i-4900000000-4da9166c58a097f7d7ef2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 10V, Positive-QTOFsplash10-000i-0104000900-487b1a93da52950265922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 20V, Positive-QTOFsplash10-000i-0964110400-9a24ca36f159cc16d1822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 40V, Positive-QTOFsplash10-052u-0693100000-d2fe9957910ae7607fd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 10V, Negative-QTOFsplash10-000i-0000000900-5c202a395443de89e1322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 20V, Negative-QTOFsplash10-005i-9611010700-e3e8cae89c8f03508db42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FADH 40V, Negative-QTOFsplash10-05r0-9735640500-89a663c6bc64f3d8f9f12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030853
KNApSAcK IDNot Available
Chemspider ID393487
KEGG Compound IDC01352
BioCyc IDFADH2
BiGG ID132077
Wikipedia LinkFlavin adenine dinucleotide
METLIN ID6073
PubChem Compound446013
PDB IDNot Available
ChEBI ID17877
Food Biomarker OntologyNot Available
VMH IDFADH2
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKavakli 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
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 + FADHdetails
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADHdetails
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADHdetails
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
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-CoAdetails
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADHdetails
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-CoAdetails
Butyryl-CoA + FAD → FADH + Crotonoyl-CoAdetails
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADHdetails
Isovaleryl-CoA + FAD → 3-Methylcrotonyl-CoA + FADHdetails
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADHdetails
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
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-CoAdetails
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADHdetails
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADHdetails
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADHdetails
OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADHdetails
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADHdetails
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADHdetails
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADHdetails
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 + Waterdetails
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 + FADHdetails
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-CoAdetails
Palmityl-CoA + FAD → (2E)-Hexadecenoyl-CoA + FADHdetails
Octanoyl-CoA + FAD → (2E)-Octenoyl-CoA + FADHdetails
Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADHdetails
Tetradecanoyl-CoA + FAD → (2E)-Tetradecenoyl-CoA + FADHdetails
Hexanoyl-CoA + FAD → trans-2-Hexenoyl-CoA + FADHdetails
Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADHdetails
OPC8-CoA + FAD → trans-2-Enoyl-OPC8-CoA + FADHdetails
OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADHdetails
OPC4-CoA + FAD → trans-2-Enoyl-OPC4-CoA + FADHdetails
Tetracosahexaenoyl CoA + FAD → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + FADHdetails
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADHdetails
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 + FADHdetails
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 + Waterdetails
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 dioxidedetails

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

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