NP-MRD: Showing NP-Card for Flavin adenine dinucleotide (NP0001447)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:45:09 UTC

NP-MRD ID

NP0001447

Natural Product DOI

https://doi.org/10.57994/2764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Flavin adenine dinucleotide

Description

Flavin adenine dinucleotide (FAD) is a redox-active coenzyme associated with various proteins, which is involved with several enzymatic reactions in metabolism. FAD, also known as adeflavin or flamitajin b, 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. FAD is a drug which is used to treat eye diseases caused by vitamin b2 deficiency, such as keratitis and blepharitis. FAD exists in all living species, ranging from bacteria to humans. In humans, FAD is involved in the metabolic disorder called the medium chain acyl-coa dehydrogenase deficiency (mcad) pathway. Outside of the human body, FAD has been detected, but not quantified in several different foods, such as other bread, passion fruits, asparagus, kelps, and green bell peppers. It is a flavoprotein in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group.

Structure

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


  Mrv1652309042000202D          

 53 58  0  0  0  0            999 V2000
10004.5670 9999.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8593 9999.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.8593 9998.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1454 9999.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9998.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.5732 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4315 9998.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9997.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7156 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.996910003.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.424710000.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310000.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0037 9998.6520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310002.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2940 9998.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4143 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5890 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5819 9998.6398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8734 9998.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9927 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1685 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1587 9998.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6631 9996.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8732 9996.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810002.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810000.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410002.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410000.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810002.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810000.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7739 9998.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3614 9997.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1864 9997.4404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4413 9998.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.2804 9998.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0255 9997.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5776 9997.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3845 9997.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6394 9998.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0873 9998.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7283 9999.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3931 9998.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3070 9999.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5000 9999.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1075 9998.2199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 12  1  0  0  0  0
 26 14  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 25  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 10  2  0  0  0  0
 37 11  2  0  0  0  0
 32 35  1  0  0  0  0
 29 34  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 42 22  1  6  0  0  0
 41 23  1  1  0  0  0
 40 24  1  1  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 49  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 50 51  1  0  0  0  0
 47 50  1  0  0  0  0
 53 50  1  6  0  0  0
 53 40  1  0  0  0  0
 39 53  1  0  0  0  0
M  END

HMDB0001248
     RDKit          3D
FAD
 86 91  0  0  0  0  0  0  0  0999 V2000
   -8.2979    3.1449   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    1.9588   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    1.9195    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.8408    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    0.8823    2.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.1615    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -0.2109    4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.7595    4.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -1.3217    4.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -2.3990    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -3.4381    4.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.3826    2.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -1.3181    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -1.3170    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.4577    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.2419   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7861   -3.4417   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -1.9382    0.6083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4627   -0.7258    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.7740   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353   -1.5036    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.5692   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.3970   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.9133   -2.4347 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.7186    1.4975   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.4278   -3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1331   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.7302   -0.4505 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5880    1.1849    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.1728    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.6564   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.2852   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.2733   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2794    0.8845   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -0.0036   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3339    0.7379   -0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    2.0518    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410    2.3146    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    1.1530    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    0.7645    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    1.7674    1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -0.5237    1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   -1.4604    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971   -1.0976    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    0.1756    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.8947    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0176   -2.2148   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.7154    0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5108   -1.9195   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.2637    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -0.2586   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8308   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.8992   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    3.0668   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8983    2.8045    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -1.3581    5.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -2.7929   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.3513    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.4897   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -3.4397   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.7557    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0559    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.7003   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.6588    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.7040   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.3348   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.1739   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.0030    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.8197    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.0232   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -0.3149   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.5483   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.7716   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    2.6573    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    1.6196    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4330   -2.4932    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.6630    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.7548   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.2776    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -2.4435    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -1.1089   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9085    1.7549   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -0.0741   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    1.0765   -3.5466 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
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 32 33  1  0
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 36 37  1  0
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 35 46  1  0
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 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  9 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  1
 19 64  1  0
 20 65  1  6
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 35 74  1  6
 37 75  1  0
 41 76  1  0
 41 77  1  0
 43 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
 51 83  1  0
 53 84  1  0
 53 85  1  0
 53 86  1  0
M  END


  Mrv1652309042000202D          

 53 58  0  0  0  0            999 V2000
10004.5670 9999.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8593 9999.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.8593 9998.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1454 9999.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1454 9998.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.5732 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10003.1454 9997.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7156 9998.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.705310000.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0037 9998.6520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.705310002.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2940 9998.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4143 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5890 9999.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5819 9998.6398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8734 9998.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9927 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1685 9999.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1587 9998.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6631 9996.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8732 9996.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810002.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.421410001.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.135810000.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410002.3775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.850910001.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.565410000.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810002.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.281310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.995810000.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.710310001.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7739 9998.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3614 9997.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1864 9997.4404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4413 9998.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.2804 9998.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0255 9997.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5776 9997.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3845 9997.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6394 9998.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0873 9998.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7283 9999.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3931 9998.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3070 9999.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5000 9999.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1075 9998.2199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 12  1  0  0  0  0
 26 14  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 25  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 37 38  1  0  0  0  0
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 33 10  2  0  0  0  0
 37 11  2  0  0  0  0
 32 35  1  0  0  0  0
 29 34  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 42 22  1  6  0  0  0
 41 23  1  1  0  0  0
 40 24  1  1  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 49  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 50 51  1  0  0  0  0
 47 50  1  0  0  0  0
 53 50  1  6  0  0  0
 53 40  1  0  0  0  0
 39 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001447

> <DATABASE_NAME>
NP-MRD

> <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=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-N

> <FORMULA>
C27H33N9O15P2

> <MOLECULAR_WEIGHT>
785.5497

> <EXACT_MASS>
785.157134455

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5310152616057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.681078144323199

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1867213383834065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536451578834567

> <JCHEM_PKA_STRONGEST_BASIC>
4.005031442352912

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavine-adenine dinucleotide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001248
     RDKit          3D
FAD
 86 91  0  0  0  0  0  0  0  0999 V2000
   -8.2979    3.1449   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    1.9588   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    1.9195    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.8408    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    0.8823    2.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.1615    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -0.2109    4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.7595    4.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -1.3217    4.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -2.3990    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -3.4381    4.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.3826    2.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -1.3181    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -1.3170    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.4577    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.2419   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7861   -3.4417   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4627   -0.7258    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9353   -1.5036    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4684   -0.3970   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7407    0.6564   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.2852   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.2733   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2794    0.8845   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -0.0036   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3339    0.7379   -0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    2.0518    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410    2.3146    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    1.1530    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    0.7645    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    1.7674    1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -0.5237    1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   -1.4604    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971   -1.0976    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    0.1756    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.8947    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0176   -2.2148   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.7154    0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5108   -1.9195   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.2637    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -0.2586   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8308   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.8992   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    3.0668   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477    4.0647   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3833    3.1458   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983    2.8045    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -1.3581    5.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -2.7929   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.3513    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.4897   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -3.4397   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.7557    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0559    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.7003   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.6588    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.7040   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.3348   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.1739   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.0030    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.8197    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.0232   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -0.3149   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.5483   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.7716   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    2.6573    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    1.6196    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4330   -2.4932    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.6630    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.7548   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.2776    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -2.4435    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9085    1.7549   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -0.0741   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    1.0765   -3.5466 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
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 28 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  2  1  0
 50  4  2  0
 13  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  9 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  1
 19 64  1  0
 20 65  1  6
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 35 74  1  6
 37 75  1  0
 41 76  1  0
 41 77  1  0
 43 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
 51 83  1  0
 53 84  1  0
 53 85  1  0
 53 86  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8675.1928666.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.8718665.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.8718664.150   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.5388666.463   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8672.5388663.382   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8675.2038663.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8671.2058664.150   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8672.5388661.841   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8669.8698663.382   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8677.8618672.644   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8680.5268668.022   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8669.8508668.022   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0    8668.5408664.150   0.000  0.00  0.00           P+0
HETATM   14  C   UNK     0    8669.8508671.103   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8667.2158663.359   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8669.3078665.485   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8667.7668665.485   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8665.8868664.128   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8664.5648663.336   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8666.6538665.462   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8665.1158665.462   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8663.2308664.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8662.3048660.649   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8658.9638660.634   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8672.5208671.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.1878670.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.1878668.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.5208668.025   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8675.1898671.105   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0    8673.8558670.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.8558668.794   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0    8675.1898668.025   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0    8677.8598671.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8676.5258670.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8676.5258668.794   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0    8677.8598668.024   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0    8679.1938668.794   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8679.1938670.334   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0    8660.6458664.259   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8659.8758661.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8661.4158661.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8661.8908663.353   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8654.1238664.312   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0    8653.6488662.848   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8654.6788661.703   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0    8656.1848662.023   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0    8656.6608663.488   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8655.6308664.632   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0    8653.0938665.457   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0    8658.0678664.114   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0    8657.9068665.646   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0    8656.4008665.966   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0    8659.4018663.344   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3    7    8                                                  
CONECT    6    3                                                            
CONECT    7    5    9                                                       
CONECT    8    5                                                            
CONECT    9    7   13                                                       
CONECT   10   33                                                            
CONECT   11   37                                                            
CONECT   12   27                                                            
CONECT   13    9   15   16   17                                             
CONECT   14   26                                                            
CONECT   15   13   18                                                       
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   15   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   42                                                       
CONECT   23   41                                                            
CONECT   24   40                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   14                                                  
CONECT   27   26   28   12                                                  
CONECT   28   27   31                                                       
CONECT   29   30   34                                                       
CONECT   30   31   29   25                                                  
CONECT   31   30   32   28                                                  
CONECT   32   31    1   35                                                  
CONECT   33   34   38   10                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   32                                                  
CONECT   36   35   37                                                       
CONECT   37   38   36   11                                                  
CONECT   38   33   37                                                       
CONECT   39   42   53                                                       
CONECT   40   41   24   53                                                  
CONECT   41   40   42   23                                                  
CONECT   42   41   39   22                                                  
CONECT   43   48   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   48   46   50                                                  
CONECT   48   47   43   52                                                  
CONECT   49   43                                                            
CONECT   50   51   47   53                                                  
CONECT   51   52   50                                                       
CONECT   52   51   48                                                       
CONECT   53   50   40   39                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0001248
HETATM    1  C1  UNL     1      -8.298   3.145  -1.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.715   1.959  -1.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.566   1.920   0.176  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.029   0.841   0.866  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.923   0.882   2.203  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.408  -0.161   2.883  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.278  -0.211   4.253  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.635   0.760   4.934  1.00  0.00           O  
HETATM    9  N2  UNL     1      -5.761  -1.322   4.830  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.360  -2.399   4.122  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.879  -3.438   4.640  1.00  0.00           O  
HETATM   12  N3  UNL     1      -5.474  -2.383   2.766  1.00  0.00           N  
HETATM   13  C8  UNL     1      -5.976  -1.318   2.121  1.00  0.00           C  
HETATM   14  N4  UNL     1      -6.101  -1.317   0.769  1.00  0.00           N  
HETATM   15  C9  UNL     1      -5.633  -2.458   0.090  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.223  -2.242  -0.403  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.786  -3.442  -1.059  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.192  -1.938   0.608  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.463  -0.726   1.242  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.815  -1.774  -0.029  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.935  -1.504   1.025  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.771  -0.569  -0.945  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.468  -0.397  -1.411  1.00  0.00           O  
HETATM   24  P1  UNL     1      -0.316   0.913  -2.435  1.00  0.00           P  
HETATM   25  O7  UNL     1      -1.719   1.498  -2.630  1.00  0.00           O  
HETATM   26  O8  UNL     1       0.205   0.428  -3.978  1.00  0.00           O  
HETATM   27  O9  UNL     1       0.658   2.133  -1.842  1.00  0.00           O  
HETATM   28  P2  UNL     1       1.486   1.730  -0.450  1.00  0.00           P  
HETATM   29  O10 UNL     1       0.588   1.185   0.635  1.00  0.00           O  
HETATM   30  O11 UNL     1       2.165   3.173   0.171  1.00  0.00           O  
HETATM   31  O12 UNL     1       2.741   0.656  -0.690  1.00  0.00           O  
HETATM   32  C14 UNL     1       3.971   1.285  -0.855  1.00  0.00           C  
HETATM   33  C15 UNL     1       5.055   0.273  -1.065  1.00  0.00           C  
HETATM   34  O13 UNL     1       6.279   0.885  -1.231  1.00  0.00           O  
HETATM   35  C16 UNL     1       7.243  -0.004  -0.790  1.00  0.00           C  
HETATM   36  N5  UNL     1       8.334   0.738  -0.176  1.00  0.00           N  
HETATM   37  C17 UNL     1       8.451   2.052   0.059  1.00  0.00           C  
HETATM   38  N6  UNL     1       9.641   2.315   0.654  1.00  0.00           N  
HETATM   39  C18 UNL     1      10.298   1.153   0.803  1.00  0.00           C  
HETATM   40  C19 UNL     1      11.514   0.765   1.321  1.00  0.00           C  
HETATM   41  N7  UNL     1      12.375   1.767   1.862  1.00  0.00           N  
HETATM   42  N8  UNL     1      11.898  -0.524   1.324  1.00  0.00           N  
HETATM   43  C20 UNL     1      11.083  -1.460   0.813  1.00  0.00           C  
HETATM   44  N9  UNL     1       9.897  -1.098   0.306  1.00  0.00           N  
HETATM   45  C21 UNL     1       9.480   0.176   0.285  1.00  0.00           C  
HETATM   46  C22 UNL     1       6.634  -0.895   0.227  1.00  0.00           C  
HETATM   47  O14 UNL     1       7.018  -2.215  -0.105  1.00  0.00           O  
HETATM   48  C23 UNL     1       5.155  -0.715   0.045  1.00  0.00           C  
HETATM   49  O15 UNL     1       4.511  -1.920  -0.247  1.00  0.00           O  
HETATM   50  C24 UNL     1      -6.621  -0.264   0.107  1.00  0.00           C  
HETATM   51  C25 UNL     1      -6.755  -0.259  -1.259  1.00  0.00           C  
HETATM   52  C26 UNL     1      -7.292   0.831  -1.903  1.00  0.00           C  
HETATM   53  C27 UNL     1      -7.464   0.899  -3.382  1.00  0.00           C  
HETATM   54  H1  UNL     1      -8.211   3.067  -2.955  1.00  0.00           H  
HETATM   55  H2  UNL     1      -7.848   4.065  -1.448  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.383   3.146  -1.613  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.898   2.805   0.735  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.664  -1.358   5.855  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.203  -2.793  -0.788  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.656  -3.351   0.785  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.197  -1.490  -1.237  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.063  -3.440  -1.998  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.040  -2.756   1.354  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.779  -0.056   0.588  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.523  -2.700  -0.573  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.284  -0.659   1.447  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.420  -0.704  -1.845  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.052   0.335  -0.407  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.145   0.174  -3.949  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.755   3.003   0.931  1.00  0.00           H  
HETATM   71  H18 UNL     1       4.199   1.820   0.096  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.975   2.023  -1.669  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.867  -0.315  -2.011  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.631  -0.548  -1.686  1.00  0.00           H  
HETATM   75  H22 UNL     1       7.683   2.772  -0.203  1.00  0.00           H  
HETATM   76  H23 UNL     1      12.476   2.657   1.343  1.00  0.00           H  
HETATM   77  H24 UNL     1      12.882   1.620   2.738  1.00  0.00           H  
HETATM   78  H25 UNL     1      11.433  -2.493   0.836  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.959  -0.663   1.271  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.259  -2.755  -0.392  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.755  -0.278   1.005  1.00  0.00           H  
HETATM   82  H29 UNL     1       4.475  -2.444   0.592  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.443  -1.109  -1.816  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.908   1.755  -3.829  1.00  0.00           H  
HETATM   85  H32 UNL     1      -7.186  -0.074  -3.804  1.00  0.00           H  
HETATM   86  H33 UNL     1      -8.562   1.076  -3.547  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3   52
CONECT    3    4   57
CONECT    4    5   50   50
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   58
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   50
CONECT   15   16   59   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   20   63
CONECT   19   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   67   68
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   69
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   70
CONECT   31   32
CONECT   32   33   71   72
CONECT   33   34   48   73
CONECT   34   35
CONECT   35   36   46   74
CONECT   36   37   45
CONECT   37   38   38   75
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   76   77
CONECT   42   43   43
CONECT   43   44   78
CONECT   44   45   45
CONECT   46   47   48   79
CONECT   47   80
CONECT   48   49   81
CONECT   49   82
CONECT   50   51
CONECT   51   52   52   83
CONECT   52   53
CONECT   53   84   85   86
END

HMDB0001248
     RDKit          3D
FAD
 86 91  0  0  0  0  0  0  0  0999 V2000
   -8.2979    3.1449   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7149    1.9588   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    1.9195    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.8408    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232    0.8823    2.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077   -0.1615    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -0.2109    4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.7595    4.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -1.3217    4.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -2.3990    4.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -3.4381    4.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.3826    2.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -1.3181    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -1.3170    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.4577    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.2419   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7861   -3.4417   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -1.9382    0.6083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4627   -0.7258    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.7740   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353   -1.5036    1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -0.5692   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.3970   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.9133   -2.4347 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.7186    1.4975   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.4278   -3.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1331   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.7302   -0.4505 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5880    1.1849    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.1728    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.6564   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.2852   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.2733   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2794    0.8845   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -0.0036   -0.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3339    0.7379   -0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    2.0518    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410    2.3146    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    1.1530    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    0.7645    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752    1.7674    1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -0.5237    1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   -1.4604    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971   -1.0976    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    0.1756    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.8947    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0176   -2.2148   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.7154    0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5108   -1.9195   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.2637    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -0.2586   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919    0.8308   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642    0.8992   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2106    3.0668   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477    4.0647   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3833    3.1458   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983    2.8045    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -1.3581    5.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -2.7929   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -3.3513    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.4897   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -3.4397   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -2.7557    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0559    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.7003   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.6588    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.7040   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.3348   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.1739   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    3.0030    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.8197    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.0232   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -0.3149   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -0.5483   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    2.7716   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    2.6573    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    1.6196    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4330   -2.4932    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.6630    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -2.7548   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.2776    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -2.4435    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -1.1089   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9085    1.7549   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1860   -0.0741   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    1.0765   -3.5466 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  2  1  0
 50  4  2  0
 13  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  9 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  1
 19 64  1  0
 20 65  1  6
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 35 74  1  6
 37 75  1  0
 41 76  1  0
 41 77  1  0
 43 78  1  0
 46 79  1  1
 47 80  1  0
 48 81  1  1
 49 82  1  0
 51 83  1  0
 53 84  1  0
 53 85  1  0
 53 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine	ChEBI
Adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]	ChEBI
Flavin adenine dinucleotide	ChEBI
FLAVIN-adenine dinucleotide	ChEBI
Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine	ChEBI
Riboflavin 5'-adenosine diphosphate	ChEBI
Adeflavin	Kegg
Adenosine 5'-(trihydrogen pyrophosphoric acid), 5'-5'-ester with riboflavine	Generator
Adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphoric acid]	Generator
Riboflavin 5'-(trihydrogen diphosphoric acid), 5'-5'-ester with adenosine	Generator
Riboflavin 5'-adenosine diphosphoric acid	Generator
1H-Purin-6-amine flavin dinucleotide	HMDB
1H-Purin-6-amine flavine dinucleotide	HMDB
Adenine-flavin dinucleotide	HMDB
Adenine-flavine dinucleotide	HMDB
Adenine-riboflavin dinuceotide	HMDB
Adenine-riboflavin dinucleotide	HMDB
Adenine-riboflavine dinucleotide	HMDB
Flamitajin b	HMDB
Flanin F	HMDB
Flavin adenine dinucleotide oxidized	HMDB
Flavine adenosine diphosphate	HMDB
Flavine-adenine dinucleotide	HMDB
Flavitan	HMDB
Flaziren	HMDB
Isoalloxazine-adenine dinucleotide	HMDB
Riboflavin-adenine dinucleotide	HMDB
Riboflavine-adenine dinucleotide	HMDB
Dinucleotide, flavin-adenine	HMDB

Chemical Formula

C₂₇H₃₃N₉O₁₅P₂

Average Mass

785.5497 Da

Monoisotopic Mass

785.15713 Da

IUPAC Name

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

Traditional Name

flavine-adenine dinucleotide

CAS Registry Number

146-14-5

SMILES

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

InChI Identifier

InChI=1S/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChI Key

VWWQXMAJTJZDQX-UYBVJOGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, D2O, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, D2O, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, D2O, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D2O, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, D₂O, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-06	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arabidopsis thaliana	LOTUS Database	35616633
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eremothecium ashbyi	LOTUS Database	35616633
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Species Where Detected

Species Name	Source	Reference
Escherichia coli	KNApSAcK Database	22123792

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
Diazanaphthalene
Pentose monosaccharide
Pteridine
6-aminopurine
Quinoxaline
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
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:16238 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5 mg/mL	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.25 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-4.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	356.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	70.53 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

HMDB0001248

DrugBank ID

DB03147

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Flavin_adenine_dinucleotide

METLIN ID

6106

PubChem Compound

643975

PDB ID

Not Available

ChEBI ID

16238

Good Scents ID

Not Available

References

General References

Flatz G, Simmersbach F: Flavin adenine dinucleotide concentration in erythrocytes with normal and deficient glucose-6-phosphate dehydrogenase. Klin Wochenschr. 1970 Sep 1;48(17):1071-2. [PubMed:5523465 ]
Zempleni J: Determination of riboflavin and flavocoenzymes in human blood plasma by high-performance liquid chromatography. Ann Nutr Metab. 1995;39(4):224-6. [PubMed:8546438 ]
Becker K, Wilkinson AR: Flavin adenine dinucleotide levels in erythrocytes of very low birthweight infants under vitamin supplementation. Biol Neonate. 1993;63(2):80-5. [PubMed:8448258 ]
Lisowsky T, Lee JE, Polimeno L, Francavilla A, Hofhaus G: Mammalian augmenter of liver regeneration protein is a sulfhydryl oxidase. Dig Liver Dis. 2001 Mar;33(2):173-80. [PubMed:11346147 ]
Cimino JA, Jhangiani S, Schwartz E, Cooperman JM: Riboflavin metabolism in the hypothyroid human adult. Proc Soc Exp Biol Med. 1987 Feb;184(2):151-3. [PubMed:3809170 ]
Kodentsova VM, Vrzhesinskaia OA, Alekseeva IA, Spirichev VB: [Comparison of biochemical criteria for supplying the human body with riboflavin]. Vopr Med Khim. 1991 Sep-Oct;37(5):76-9. [PubMed:1759408 ]
Lopez-Anaya A, Mayersohn M: Quantification of riboflavin, riboflavin 5'-phosphate and flavin adenine dinucleotide in plasma and urine by high-performance liquid chromatography. J Chromatogr. 1987 Dec 25;423:105-13. [PubMed:3443641 ]
Van Binsbergen CJ, Odink J, Van den Berg H, Koppeschaar H, Coelingh Bennink HJ: Nutritional status in anorexia nervosa: clinical chemistry, vitamins, iron and zinc. Eur J Clin Nutr. 1988 Nov;42(11):929-37. [PubMed:3074921 ]
Mohrenweiser HW, Novotny JE: ACP1GUA-1--a low-activity variant of human erythrocyte acid phosphatase: association with increased glutathione reductase activity. Am J Hum Genet. 1982 May;34(3):425-33. [PubMed:7081221 ]
Gianazza E, Vergani L, Wait R, Brizio C, Brambilla D, Begum S, Giancaspero TA, Conserva F, Eberini I, Bufano D, Angelini C, Pegoraro E, Tramontano A, Barile M: Coordinated and reversible reduction of enzymes involved in terminal oxidative metabolism in skeletal muscle mitochondria from a riboflavin-responsive, multiple acyl-CoA dehydrogenase deficiency patient. Electrophoresis. 2006 Mar;27(5-6):1182-98. [PubMed:16470778 ]
Cimino JA, Noto RA, Fusco CL, Cooperman JM: Riboflavin metabolism in the hypothyroid newborn. Am J Clin Nutr. 1988 Mar;47(3):481-3. [PubMed:3348160 ]

Showing NP-Card for Flavin adenine dinucleotide (NP0001447)

MOL for NP0001447 (Flavin adenine dinucleotide)

3D MOL for NP0001447 (Flavin adenine dinucleotide)

3D SDF for NP0001447 (Flavin adenine dinucleotide)

3D-SDF for NP0001447 (Flavin adenine dinucleotide)

PDB for NP0001447 (Flavin adenine dinucleotide)

3D PDB for NP0001447 (Flavin adenine dinucleotide)

SMILES for NP0001447 (Flavin adenine dinucleotide)

INCHI for NP0001447 (Flavin adenine dinucleotide)

Structure for NP0001447 (Flavin adenine dinucleotide)

3D Structure for NP0001447 (Flavin adenine dinucleotide)