NP-MRD: Showing NP-Card for 6-Hydroxy flavin adenine dinucleotide (NP0091516)

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Record Information

Version

2.0

Created at

2022-05-11 18:40:16 UTC

Updated at

2022-05-11 18:40:16 UTC

NP-MRD ID

NP0091516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Hydroxy flavin adenine dinucleotide

Description

6-Hydroxy flavin adenine dinucleotide, also known as 6-HO-fad, 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. 6-Hydroxy flavin adenine dinucleotide was first documented in 2005 (PMID: 15958387). 6-Hydroxy flavin adenine dinucleotide is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201472D          

 54 59  0  0  1  0            999 V2000
    6.4663   -3.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -4.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -2.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -2.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0138   -5.9544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7151   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4163   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138   -5.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -6.3669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -6.3669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8613   -6.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1601   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1088   -7.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9338   -7.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1813   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5213   -5.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6138   -7.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3876   -7.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -3.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -5.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1301   -5.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838   -4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1301   -3.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -2.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  2  0  0  0  0
  2 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  1  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  6  0  0  0
 39 43  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 40 50  1  1  0  0  0
 49 53  1  0  0  0  0
 54 14  1  0  0  0  0
M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -8.6468    3.2874   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6822   -3.9254    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -3.1157    2.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -2.1252    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -2.2528    4.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.9885    2.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -0.7999    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522    0.4130    0.9358 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8888    1.2940    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1921    0.1010   -0.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2386   -0.5743    1.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6275    0.1691   -1.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3851    0.7224   -1.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -0.1949   -1.7870 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4646    0.4607   -2.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -1.2602   -0.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7597   -2.1254   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925   -0.2186   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0358   -1.2411   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2 53  2  0
 53 54  1  0
 53 51  1  0
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  3  2  1  0
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 14  7  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 54 85  1  0
 54 86  1  0
 54 87  1  0
 52 84  1  0
 10 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  1
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 27 70  1  0
 31 71  1  0
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 49 82  1  1
 50 83  1  0
 38 76  1  0
 42 77  1  0
 42 78  1  0
 44 79  1  0
  3 58  1  0
M  END


  Mrv0541 02241201472D          

 54 59  0  0  1  0            999 V2000
    6.4663   -3.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -4.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -2.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -2.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0138   -5.9544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7151   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4163   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7151   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138   -5.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -6.3669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -6.3669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176   -6.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -5.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5926   -7.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8613   -6.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1601   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1088   -7.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9338   -7.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1813   -6.3669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5213   -5.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6138   -7.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3876   -7.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -3.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -5.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1301   -5.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838   -4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1301   -3.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   -2.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  2  0  0  0  0
  2 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  1  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  6  0  0  0
 39 43  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 40 50  1  1  0  0  0
 49 53  1  0  0  0  0
 54 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(O)=C2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
BJSUUWFQAMLNKU-OKXKTURISA-N

> <FORMULA>
C27H33N9O16P2

> <MOLECULAR_WEIGHT>
801.5491

> <EXACT_MASS>
801.152049077

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30905515329039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-5.600852384533415

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.671022951538899

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574695974702102

> <JCHEM_PKA_STRONGEST_BASIC>
4.99208820120027

> <JCHEM_POLAR_SURFACE_AREA>
376.6499999999999

> <JCHEM_REFRACTIVITY>
179.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-fad

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      12.070  -6.264   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.070  -7.804   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.380  -8.574   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.766  -7.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.766  -6.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.380  -5.494   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      16.074  -8.574   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.384  -7.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.384  -6.264   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.074  -5.494   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.770  -8.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.078  -7.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.078  -6.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.770  -5.494   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.380  -3.954   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.762  -8.574   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.388  -5.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.388  -8.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.074 -11.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.384 -11.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.692 -11.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.002 -11.885   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.310 -11.115   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.620 -11.885   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.384 -13.425   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.002 -13.425   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.692  -9.575   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      24.160 -11.885   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      25.700 -11.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      24.160 -10.345   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      24.160 -13.425   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      27.240 -11.885   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      28.780 -11.885   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      27.240 -10.345   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      27.240 -13.425   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      31.474 -11.885   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.166 -11.115   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.936 -13.348   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.476 -13.348   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.938 -11.885   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.706 -10.961   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      31.012 -14.580   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.324 -14.657   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      31.552  -7.419   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      31.552  -8.959   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      32.860  -9.729   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      34.246  -8.959   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.246  -7.419   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.860  -6.649   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      35.710  -9.421   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      36.556  -8.189   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      35.710  -6.957   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      32.860  -5.109   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      18.788  -3.954   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1   15                                                  
CONECT    7    4    8   19                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13    9   54                                                  
CONECT   15    6                                                            
CONECT   16    2                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
CONECT   19    7   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   28                                                       
CONECT   25   20                                                            
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   24   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32   37                                                       
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   37   38   41                                                  
CONECT   37   36   33                                                       
CONECT   38   36   39   42                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   36                                                       
CONECT   42   38                                                            
CONECT   43   39                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   44   53                                                  
CONECT   50   47   51   40                                                  
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   49                                                            
CONECT   54   14                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
6-HO-FAD	ChEBI
6-HYDROXY-flavin-adenine dinucleotide	ChEBI
6-Hydroxyflavin-adenine dinucleotide	ChEBI
6-Hydroxyflavine-adenine dinucleotide	ChEBI
6-Hydroxyriboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester with adenosine	ChEBI
6-OH-Fad	ChEBI
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate	ChEBI
Adenosine 5'-(trihydrogen diphosphate) 5'->5'-ester with 6-hydroxyriboflavin	ChEBI
6-Hydroxyriboflavin 5'-(trihydrogen diphosphoric acid) 5'->5'-ester with adenosine	Generator
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphoric acid	Generator
Adenosine 5'-(trihydrogen diphosphoric acid) 5'->5'-ester with 6-hydroxyriboflavin	Generator
6-Hydroxy-7,8-dimethyl-10-(ribityl-5'-ADP)-isoalloxazine	HMDB
6-Hydroxy-fad	HMDB

Chemical Formula

C₂₇H₃₃N₉O₁₆P₂

Average Mass

801.5491 Da

Monoisotopic Mass

801.15205 Da

IUPAC Name

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

Traditional Name

6-hydroxy-fad

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(O)=C2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)C2=C1

InChI Identifier

InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1

InChI Key

BJSUUWFQAMLNKU-OKXKTURISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
(3'->5')-dinucleotide
(3'->5')-dinucleotide or analogue
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Flavin
Isoalloxazine
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
6-aminopurine
Diazanaphthalene
Pentose monosaccharide
Pteridine
Quinoxaline
Monosaccharide phosphate
Purine
Imidazopyrimidine
1-hydroxy-4-unsubstituted benzenoid
Monoalkyl phosphate
Aminopyrimidine
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Pyrazine
Tetrahydrofuran
Azole
Vinylogous amide
Heteroaromatic compound
Imidazole
Secondary alcohol
Lactam
Polyol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Alcohol
Amine
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin adenine dinucleotide (CHEBI:40260 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-5.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	376.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.41 m³·mol⁻¹	ChemAxon
Polarizability	72.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0011612

DrugBank ID

DB02654

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028318

KNApSAcK ID

Not Available

Chemspider ID

16743795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5287546

PDB ID

Not Available

ChEBI ID

40260

Good Scents ID

Not Available

References

General References

Marshall KR, Gong M, Wodke L, Lamb JH, Jones DJ, Farmer PB, Scrutton NS, Munro AW: The human apoptosis-inducing protein AMID is an oxidoreductase with a modified flavin cofactor and DNA binding activity. J Biol Chem. 2005 Sep 2;280(35):30735-40. doi: 10.1074/jbc.M414018200. Epub 2005 Jun 15. [PubMed:15958387 ]

Showing NP-Card for 6-Hydroxy flavin adenine dinucleotide (NP0091516)

MOL for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

3D MOL for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

3D SDF for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

3D-SDF for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

PDB for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

3D PDB for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

SMILES for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

INCHI for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

Structure for NP0091516 (6-Hydroxy flavin adenine dinucleotide)

3D Structure for NP0091516 (6-Hydroxy flavin adenine dinucleotide)