Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059628

Secondary Accession Numbers

HMDB59628

Metabolite Identification

Common Name

Adenylyl-molybdopterin

Description

Adenylyl-molybdopterin, also known as MPT-AMP, belongs to the class of organic compounds known as molybdopterin dinucleotides. These compounds consist of a dinucleotide that is made up of molybdopterin and a purine or pyrimidine base linked to each other through a phosphate chain. Adenylyl-molybdopterin is a strong basic compound (based on its pKa). Adenylyl-molybdopterin exists in all living organisms, ranging from bacteria to humans. Outside of the human body, adenylyl-molybdopterin has been detected, but not quantified in, several different foods, such as leeks, lichee, winged beans, Japanese pumpkins, and alfalfa. This could make adenylyl-molybdopterin a potential biomarker for the consumption of these foods. Adenylyl-molybdopterin is involved in cofactor biosynthesis and GABAergic synapse pathways. It is a substrate for gephyrin (GPHN).

Structure

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


  Mrv1652309042000392D          

 48 53  0  0  0  0            999 V2000
10012.563410018.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.353610018.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.820110016.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.534210017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.248310016.7869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10016.962310017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.661610016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.837010016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.676610016.7869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10018.390210017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.089110016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.264110016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.103910016.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.817510017.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10020.535310016.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.817510018.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010017.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10019.103910018.4354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10020.535310018.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010018.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.964710016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10020.535310019.2604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10021.964710018.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10022.676310017.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.676310018.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010018.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.105710017.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010019.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.105710018.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.819310016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010018.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010016.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10013.441110016.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.027910017.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.854310017.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.109610017.1902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.301510017.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.748610016.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.046610017.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.941110016.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.236410018.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.388010016.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.683510017.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.161610015.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.970010015.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.056510016.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10012.772210017.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 16 18  1  0  0  0  0
 17 33  1  1  0  0  0
 19 22  1  0  0  0  0
 20 32  1  1  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 37  1  0  0  0  0
 35  1  1  6  0  0  0
 36  2  1  6  0  0  0
 37  3  1  1  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 20 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 21  1  0  0  0  0
 21 17  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  2  0  0  0  0
 26 24  1  0  0  0  0
 41 43  1  0  0  0  0
 42 40  2  0  0  0  0
 42 44  1  0  0  0  0
 44 41  2  0  0  0  0
 41 39  1  0  0  0  0
 39 38  2  0  0  0  0
 38 40  1  0  0  0  0
 46 47  1  0  0  0  0
 38 47  1  0  0  0  0
 45 46  2  0  0  0  0
 39 45  1  0  0  0  0
 48 47  1  1  0  0  0
 48 35  1  0  0  0  0
 34 48  1  0  0  0  0
M  END

HMDB0059628
     RDKit          3D
Adenylyl-molybdopterin
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.3400   -3.0823   -2.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -2.0915   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -1.6135   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942   -0.6960   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -0.1760    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -0.6491    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821   -0.2219    1.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -1.5996   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.8499    1.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.2392    1.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7549    2.4748    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    3.9344    0.8079 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.5409    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    4.0418   -0.5107 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.5018    0.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5959    1.3277   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0954   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.5388    0.8391 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2698    0.1139    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    2.1943    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.3399    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.2269   -1.1136 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0629    0.9775   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.0548   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.6368   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.1505   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.4431   -1.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9525   -1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.1074   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3388   -0.6379   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -1.4308   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3767   -0.6968    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306    0.5515    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    1.6636    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7219    1.6124    2.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    2.7865    1.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002    2.8530    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    1.7563    0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523    0.5691    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -2.6392   -0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0834   -2.9157    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -2.8030   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6836   -3.0387    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2854    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    0.1085    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8716   -0.2128   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.9785   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -3.0133   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198   -1.8927   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.3411    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    1.3100    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    4.9545    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    3.9882   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.8380    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.1412   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.1410   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    2.5166    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.8694   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.8243   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.1169   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -0.7779   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   -0.7458    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5000   -2.4608   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6348    1.6487    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100    1.5076    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    3.7613    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673   -3.1939   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -3.9192    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -3.6082   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -3.3193    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.7790    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -0.0977   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 45 46  1  0
  8  2  1  0
 45 10  1  0
 46  4  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  1
 12 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 29 62  1  1
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  6
 41 68  1  0
 42 69  1  6
 43 70  1  0
 45 71  1  1
 46 72  1  0
M  END


  Mrv1652309042000392D          

 48 53  0  0  0  0            999 V2000
10012.563410018.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.353610018.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.820110016.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.534210017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.248310016.7869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10016.962310017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.661610016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.837010016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.676610016.7869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10018.390210017.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.089110016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.264110016.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.103910016.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.817510017.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10020.535310016.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.817510018.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010017.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10019.103910018.4354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10020.535310018.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010018.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.964710016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10020.535310019.2604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10021.964710018.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10022.676310017.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.676310018.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010018.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.105710017.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.392010019.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.105710018.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.819310016.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010018.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10021.249010016.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10013.441110016.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.027910017.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.854310017.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.109610017.1902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.301510017.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.748610016.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.046610017.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.941110016.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.236410018.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.388010016.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.683510017.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.161610015.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.970010015.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.056510016.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10012.772210017.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 16 18  1  0  0  0  0
 17 33  1  1  0  0  0
 19 22  1  0  0  0  0
 20 32  1  1  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 37  1  0  0  0  0
 35  1  1  6  0  0  0
 36  2  1  6  0  0  0
 37  3  1  1  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 20 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 21  1  0  0  0  0
 21 17  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  2  0  0  0  0
 26 24  1  0  0  0  0
 41 43  1  0  0  0  0
 42 40  2  0  0  0  0
 42 44  1  0  0  0  0
 44 41  2  0  0  0  0
 41 39  1  0  0  0  0
 39 38  2  0  0  0  0
 38 40  1  0  0  0  0
 46 47  1  0  0  0  0
 38 47  1  0  0  0  0
 45 46  2  0  0  0  0
 39 45  1  0  0  0  0
 48 47  1  1  0  0  0
 48 35  1  0  0  0  0
 34 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059628

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1

> <INCHI_KEY>
XJXFAXLUOKQPAQ-YPRLVJTJSA-N

> <FORMULA>
C20H26N10O12P2S2

> <MOLECULAR_WEIGHT>
724.558

> <EXACT_MASS>
724.06483075

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
60.80957167094639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-5.492769565475622

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.186076212870294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8526722877795905

> <JCHEM_PKA_STRONGEST_BASIC>
4.005858397898807

> <JCHEM_POLAR_SURFACE_AREA>
322.36999999999995

> <JCHEM_REFRACTIVITY>
169.25400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mpt-amp

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059628
     RDKit          3D
Adenylyl-molybdopterin
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.3400   -3.0823   -2.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -2.0915   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -1.6135   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942   -0.6960   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -0.1760    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -0.6491    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821   -0.2219    1.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -1.5996   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.8499    1.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.2392    1.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7549    2.4748    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    3.9344    0.8079 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.5409    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    4.0418   -0.5107 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.5018    0.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5959    1.3277   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0954   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.5388    0.8391 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2698    0.1139    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    2.1943    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.3399    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.2269   -1.1136 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0629    0.9775   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.0548   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.6368   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.1505   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.4431   -1.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9525   -1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.1074   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3388   -0.6379   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -1.4308   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3767   -0.6968    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306    0.5515    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    1.6636    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7219    1.6124    2.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    2.7865    1.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002    2.8530    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    1.7563    0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523    0.5691    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -2.6392   -0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0834   -2.9157    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -2.8030   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6836   -3.0387    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2854    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    0.1085    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8716   -0.2128   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.9785   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -3.0133   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198   -1.8927   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.3411    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    1.3100    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    4.9545    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    3.9882   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.8380    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.1412   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.1410   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    2.5166    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.8694   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.8243   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.1169   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -0.7779   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   -0.7458    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5000   -2.4608   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6348    1.6487    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100    1.5076    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    3.7613    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673   -3.1939   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -3.9192    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -3.6082   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -3.3193    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.7790    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -0.0977   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 45 46  1  0
  8  2  1  0
 45 10  1  0
 46  4  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  1
 12 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 29 62  1  1
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  6
 41 68  1  0
 42 69  1  6
 43 70  1  0
 45 71  1  1
 46 72  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  O   UNK     0    8690.1188701.476   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8693.4608701.460   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8694.3318698.002   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8695.6648698.773   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8696.9978698.002   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8698.3308698.773   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8697.7688696.669   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8696.2298696.669   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8699.6638698.002   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8700.9958698.773   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8700.4338696.669   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8698.8938696.669   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8702.3278698.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8703.6598698.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8704.9998698.002   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8703.6598700.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8706.3318698.773   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0    8702.3278701.079   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0    8704.9998701.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8706.3318700.313   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8707.6678698.002   0.000  0.00  0.00           N+0
HETATM   22  S   UNK     0    8704.9998702.619   0.000  0.00  0.00           S+0
HETATM   23  N   UNK     0    8707.6678701.079   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0    8708.9968698.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8708.9968700.313   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0    8710.3328698.002   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8710.3328701.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8711.6648698.773   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8710.3328702.619   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0    8711.6648700.313   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0    8712.9968698.002   0.000  0.00  0.00           N+0
HETATM   32  H   UNK     0    8706.3318701.853   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0    8706.3318697.234   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0    8691.7578697.848   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8690.9858700.222   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8692.5288700.222   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8693.0058698.755   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8687.7638698.621   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8686.7318697.475   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0    8687.2878700.089   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0    8685.2238697.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8685.7758700.411   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8684.1918696.650   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0    8684.7438699.265   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0    8687.5028696.138   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0    8689.0118696.459   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0    8689.1728697.993   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0    8690.5088698.764   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   36                                                            
CONECT    3    4   37                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9   13                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   17   14                                                       
CONECT   16   18   14   19                                                  
CONECT   17   33   20   15   21                                             
CONECT   18   16                                                            
CONECT   19   22   16   20                                                  
CONECT   20   32   19   17   23                                             
CONECT   21   24   17                                                       
CONECT   22   19                                                            
CONECT   23   20   25                                                       
CONECT   24   21   25   26                                                  
CONECT   25   23   24   27                                                  
CONECT   26   28   24                                                       
CONECT   27   29   25   30                                                  
CONECT   28   31   30   26                                                  
CONECT   29   27                                                            
CONECT   30   27   28                                                       
CONECT   31   28                                                            
CONECT   32   20                                                            
CONECT   33   17                                                            
CONECT   34   37   48                                                       
CONECT   35   36    1   48                                                  
CONECT   36   35   37    2                                                  
CONECT   37   36   34    3                                                  
CONECT   38   39   40   47                                                  
CONECT   39   41   38   45                                                  
CONECT   40   42   38                                                       
CONECT   41   43   44   39                                                  
CONECT   42   40   44                                                       
CONECT   43   41                                                            
CONECT   44   42   41                                                       
CONECT   45   46   39                                                       
CONECT   46   47   45                                                       
CONECT   47   46   38   48                                                  
CONECT   48   47   35   34                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0059628
HETATM    1  N1  UNL     1       9.340  -3.082  -2.032  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.908  -2.092  -1.131  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.660  -1.613  -1.177  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.194  -0.696  -0.340  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.004  -0.176   0.642  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.309  -0.649   0.716  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.082  -0.222   1.582  1.00  0.00           O  
HETATM    8  N3  UNL     1       9.707  -1.600  -0.184  1.00  0.00           N  
HETATM    9  N4  UNL     1       7.492   0.850   1.532  1.00  0.00           N  
HETATM   10  C5  UNL     1       6.104   1.239   1.604  1.00  0.00           C  
HETATM   11  C6  UNL     1       5.755   2.475   0.890  1.00  0.00           C  
HETATM   12  S1  UNL     1       6.811   3.934   0.808  1.00  0.00           S  
HETATM   13  C7  UNL     1       4.503   2.541   0.357  1.00  0.00           C  
HETATM   14  S2  UNL     1       4.071   4.042  -0.511  1.00  0.00           S  
HETATM   15  C8  UNL     1       3.530   1.502   0.566  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.596   1.328  -0.662  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.955   0.095  -0.268  1.00  0.00           O  
HETATM   18  P1  UNL     1       0.762   0.539   0.839  1.00  0.00           P  
HETATM   19  O3  UNL     1       1.270   0.114   2.249  1.00  0.00           O  
HETATM   20  O4  UNL     1       0.552   2.194   0.950  1.00  0.00           O  
HETATM   21  O5  UNL     1      -0.600  -0.340   0.515  1.00  0.00           O  
HETATM   22  P2  UNL     1      -1.063  -0.227  -1.114  1.00  0.00           P  
HETATM   23  O6  UNL     1      -2.063   0.978  -1.175  1.00  0.00           O  
HETATM   24  O7  UNL     1       0.181   0.055  -2.113  1.00  0.00           O  
HETATM   25  O8  UNL     1      -1.950  -1.637  -1.480  1.00  0.00           O  
HETATM   26  C10 UNL     1      -3.055  -1.151  -2.299  1.00  0.00           C  
HETATM   27  C11 UNL     1      -4.201  -1.443  -1.432  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.465  -0.953  -1.845  1.00  0.00           O  
HETATM   29  C12 UNL     1      -6.076  -1.107  -0.648  1.00  0.00           C  
HETATM   30  N5  UNL     1      -7.339  -0.638  -0.263  1.00  0.00           N  
HETATM   31  C13 UNL     1      -8.446  -1.431  -0.077  1.00  0.00           C  
HETATM   32  N6  UNL     1      -9.377  -0.697   0.514  1.00  0.00           N  
HETATM   33  C14 UNL     1      -8.931   0.551   0.729  1.00  0.00           C  
HETATM   34  C15 UNL     1      -9.494   1.664   1.310  1.00  0.00           C  
HETATM   35  N7  UNL     1     -10.722   1.612   2.002  1.00  0.00           N  
HETATM   36  N8  UNL     1      -8.756   2.786   1.356  1.00  0.00           N  
HETATM   37  C16 UNL     1      -7.500   2.853   0.858  1.00  0.00           C  
HETATM   38  N9  UNL     1      -6.982   1.756   0.311  1.00  0.00           N  
HETATM   39  C17 UNL     1      -7.652   0.569   0.221  1.00  0.00           C  
HETATM   40  C18 UNL     1      -5.942  -2.639  -0.466  1.00  0.00           C  
HETATM   41  O10 UNL     1      -6.083  -2.916   0.879  1.00  0.00           O  
HETATM   42  C19 UNL     1      -4.474  -2.803  -0.937  1.00  0.00           C  
HETATM   43  O11 UNL     1      -3.684  -3.039   0.212  1.00  0.00           O  
HETATM   44  O12 UNL     1       3.999   0.285   0.924  1.00  0.00           O  
HETATM   45  C20 UNL     1       5.322   0.108   0.958  1.00  0.00           C  
HETATM   46  N10 UNL     1       5.872  -0.213  -0.361  1.00  0.00           N  
HETATM   47  H1  UNL     1       8.789  -3.978  -2.191  1.00  0.00           H  
HETATM   48  H2  UNL     1      10.205  -3.013  -2.599  1.00  0.00           H  
HETATM   49  H3  UNL     1      10.720  -1.893  -0.055  1.00  0.00           H  
HETATM   50  H4  UNL     1       8.155   1.341   2.156  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.761   1.310   2.653  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.252   4.954   1.640  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.523   3.988  -1.851  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.834   1.838   1.399  1.00  0.00           H  
HETATM   55  H9  UNL     1       1.885   2.141  -0.647  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.167   1.141  -1.570  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.021   2.517   0.237  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.030   0.869  -2.694  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.083  -1.824  -3.197  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.877  -0.117  -2.483  1.00  0.00           H  
HETATM   61  H15 UNL     1      -4.001  -0.778  -0.462  1.00  0.00           H  
HETATM   62  H16 UNL     1      -5.289  -0.746   0.139  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.500  -2.461  -0.386  1.00  0.00           H  
HETATM   64  H18 UNL     1     -11.635   1.649   1.608  1.00  0.00           H  
HETATM   65  H19 UNL     1     -10.610   1.508   3.070  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.899   3.761   0.895  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.567  -3.194  -1.151  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.164  -3.919   0.934  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.369  -3.608  -1.649  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.218  -3.319   0.989  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.524  -0.779   1.641  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.324  -0.098  -1.206  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   46
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   49
CONECT    9   10   50
CONECT   10   11   45   51
CONECT   11   12   13   13
CONECT   12   52
CONECT   13   14   15
CONECT   14   53
CONECT   15   16   44   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   57
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   58
CONECT   25   26
CONECT   26   27   59   60
CONECT   27   28   42   61
CONECT   28   29
CONECT   29   30   40   62
CONECT   30   31   39
CONECT   31   32   32   63
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   64   65
CONECT   36   37   37
CONECT   37   38   66
CONECT   38   39   39
CONECT   40   41   42   67
CONECT   41   68
CONECT   42   43   69
CONECT   43   70
CONECT   44   45
CONECT   45   46   71
CONECT   46   72
END

HMDB0059628
     RDKit          3D
Adenylyl-molybdopterin
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.3400   -3.0823   -2.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084   -2.0915   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -1.6135   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942   -0.6960   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -0.1760    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089   -0.6491    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821   -0.2219    1.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -1.5996   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    0.8499    1.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.2392    1.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7549    2.4748    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    3.9344    0.8079 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.5409    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    4.0418   -0.5107 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.5018    0.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5959    1.3277   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0954   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.5388    0.8391 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2698    0.1139    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    2.1943    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.3399    0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.2269   -1.1136 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0629    0.9775   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.0548   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.6368   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.1505   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.4431   -1.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9525   -1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764   -1.1074   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3388   -0.6379   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458   -1.4308   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3767   -0.6968    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306    0.5515    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    1.6636    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7219    1.6124    2.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    2.7865    1.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002    2.8530    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816    1.7563    0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523    0.5691    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -2.6392   -0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0834   -2.9157    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -2.8030   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6836   -3.0387    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2854    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    0.1085    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8716   -0.2128   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.9785   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -3.0133   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198   -1.8927   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.3411    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    1.3100    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    4.9545    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    3.9882   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.8380    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.1412   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.1410   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    2.5166    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.8694   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.8243   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.1169   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -0.7779   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   -0.7458    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5000   -2.4608   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6348    1.6487    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100    1.5076    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    3.7613    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673   -3.1939   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -3.9192    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -3.6082   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -3.3193    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.7790    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -0.0977   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 45 46  1  0
  8  2  1  0
 45 10  1  0
 46  4  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  1
 12 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 29 62  1  1
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  6
 41 68  1  0
 42 69  1  6
 43 70  1  0
 45 71  1  1
 46 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenylated molybdopterin	ChEBI
MPT-AMP	ChEBI
Adenylyl-molybdopterin	HMDB
H2Dtpp-mADP	HMDB
Molybdopterin adenine dinucleotide	HMDB
Molybdopterin-AMP	HMDB

Chemical Formula

C₂₀H₂₆N₁₀O₁₂P₂S₂

Average Molecular Weight

724.558

Monoisotopic Molecular Weight

724.06483075

IUPAC Name

{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

mpt-amp

CAS Registry Number

220456-66-6

SMILES

[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3

InChI Identifier

InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1

InChI Key

XJXFAXLUOKQPAQ-YPRLVJTJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as molybdopterin dinucleotides. These are a dinucleotide that is made up of a molybdopterin and a purine or pyrimidine base linked to each other through a phosphate chain.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Molybdopterin dinucleotides

Sub Class

Not Available

Direct Parent

Molybdopterin dinucleotides

Alternative Parents

Substituents

Molybdopterin dinucleotide
Purine ribonucleoside diphosphate
Molybdopterin
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Pyranopterin
Pterin
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Pteridine
Imidazopyrimidine
Purine
Secondary aliphatic/aromatic amine
Pyrimidone
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Pyrimidine
Pyran
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Azacycle
Secondary amine
Thioenol
Oxacycle
Alkylthiol
Organoheterocyclic compound
Amine
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

molybdopterin dinucleotide (CHEBI:62728 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

GTP Degradation and Molybdenum Cofactor Biosynthesis (PathBank: SMP0001902)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-5.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	322.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.25 m³·mol⁻¹	ChemAxon
Polarizability	60.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.177	30932474
DeepCCS	[M+Na]+	198.027	30932474
AllCCS	[M+H]+	236.9	32859911
AllCCS	[M+H-H2O]+	236.5	32859911
AllCCS	[M+NH4]+	237.2	32859911
AllCCS	[M+Na]+	237.3	32859911
AllCCS	[M-H]-	231.1	32859911
AllCCS	[M+Na-2H]-	233.5	32859911
AllCCS	[M+HCOO]-	236.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenylyl-molybdopterin	[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3	6761.4	Standard polar	33892256
Adenylyl-molybdopterin	[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3	4611.7	Standard non polar	33892256
Adenylyl-molybdopterin	[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=CN=C4N)O2)C(=O)NC(N)=N3	6880.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1823920100-5911175052ebcd2a2f0a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylyl-molybdopterin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 10V, Positive-QTOF	splash10-000i-0931101300-ef5fe990b4d92f72e2f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 20V, Positive-QTOF	splash10-000i-0911000000-38808854666917c2a75f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 40V, Positive-QTOF	splash10-000i-1910000000-f1aeb75ed8666ee31e04	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 10V, Negative-QTOF	splash10-0bt9-0690232100-d26fc5b5dd5677413e63	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 20V, Negative-QTOF	splash10-001i-1910700000-05200ca8c23119999841	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 40V, Negative-QTOF	splash10-0a7i-3900000000-0b21f3e0e0909cfb1077	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 10V, Negative-QTOF	splash10-000i-0000009100-473d6e9b2f544c2e1b2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 20V, Negative-QTOF	splash10-00gr-6504409400-abf3abb27e37322aa805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 40V, Negative-QTOF	splash10-0a6r-4904501000-e1a8740b02b1d3b20db5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 10V, Positive-QTOF	splash10-004i-0000000900-2c0f1d4b889e0651cf4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 20V, Positive-QTOF	splash10-004s-0545010900-5e72bc431ae7444716b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylyl-molybdopterin 40V, Positive-QTOF	splash10-000b-0693000000-ba01ef4aff331fcee661	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030654

KNApSAcK ID

Not Available

Chemspider ID

26332851

KEGG Compound ID

C19848

BioCyc ID

CPD-8122

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53356705

PDB ID

Not Available

ChEBI ID

62728

Food Biomarker Ontology

Not Available

VMH ID

M01281

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nichols JD, Rajagopalan KV: In vitro molybdenum ligation to molybdopterin using purified components. J Biol Chem. 2005 Mar 4;280(9):7817-22. Epub 2005 Jan 4. [PubMed:15632135 ]

Enzymes

Enzyme Details

1. Gephyrin

General function:: Involved in Mo-molybdopterin cofactor biosynthetic process
Specific function:: Microtubule-associated protein involved in membrane protein-cytoskeleton interactions. It is thought to anchor the inhibitory glycine receptor (GLYR) to subsynaptic microtubules (By similarity). Catalyzes two steps in the biosynthesis of the molybdenum cofactor. In the first step, molybdopterin is adenylated. Subsequently, molybdate is inserted into adenylated molybdopterin and AMP is released.
Gene Name:: GPHN
Uniprot ID:: Q9NQX3
Molecular weight:: 79747.635

Reactions

Adenosine triphosphate + Molybdopterin → Pyrophosphate + Adenylyl-molybdopterin	details
Adenylyl-molybdopterin + Molybdate → Molybdopterin + Adenosine monophosphate	details

Showing metabocard for Adenylyl-molybdopterin (HMDB0059628)

MOL for HMDB0059628 (Adenylyl-molybdopterin)

3D MOL for HMDB0059628 (Adenylyl-molybdopterin)

3D SDF for HMDB0059628 (Adenylyl-molybdopterin)

3D-SDF for HMDB0059628 (Adenylyl-molybdopterin)

PDB for HMDB0059628 (Adenylyl-molybdopterin)

3D PDB for HMDB0059628 (Adenylyl-molybdopterin)

SMILES for HMDB0059628 (Adenylyl-molybdopterin)

INCHI for HMDB0059628 (Adenylyl-molybdopterin)

Structure for HMDB0059628 (Adenylyl-molybdopterin)

3D Structure for HMDB0059628 (Adenylyl-molybdopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions