MiMeDB: Showing metabocard for Adenylated molybdopterin (MMDBc0031647)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:46 UTC

Update Date

2022-08-31 18:22:47 UTC

Metabolite ID

MMDBc0031647

Metabolite Identification

Common Name

Adenylated molybdopterin

Description

Adenylated molybdopterin is a member of the chemical class known as Purine Ribonucleoside Diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. MPT-AMP is the reaction product of Cnx1G. Catalytically inactive Cnx1G mutant variants showed impaired MPT adenylation confirming that MPT-AMP is the reaction product of Cnx1G. (PMID 15504727 )

Structure

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


  Mrv1652306222023482D          

 46 51  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4041   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834   -2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5766   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8229   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977   -1.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1578   -0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7367   -0.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904   -2.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -2.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  2  0  0  0  0
 25  4  2  0  0  0  0
 25  8  1  0  0  0  0
 26  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  2  0  0  0  0
 29 20  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 17  1  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
 40  6  1  0  0  0  0
 40 18  1  0  0  0  0
 41  5  1  0  0  0  0
 41 19  1  0  0  0  0
 43 34  1  0  0  0  0
 43 35  2  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  1  0  0  0  0
 44 37  2  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END

HMDB0012262
     RDKit          3D
Molybdopterin-AMP
 72 77  0  0  0  0  0  0  0  0999 V2000
   -9.3474    4.2832   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    2.9063   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972    2.3797   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939    1.1044   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411    0.2974    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.8450    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791    0.0564    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477    2.1199    0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.9146    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -1.0742    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -2.5025    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -3.8725    0.5590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.6998    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -4.3514   -0.0782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.4846    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.8311   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.9397    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.6241    0.4660 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7012   -0.8081    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.1830    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.5997   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.0188   -1.0465 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1095    0.0578   -2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1085   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.1113    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.7341   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.1660   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0422    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.8670    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    0.0137    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -0.0718   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.1420   -1.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.9616   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    3.3150   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0824   -1.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    3.9274    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    3.1564    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.8623    1.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.2075    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.9148   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -2.8318    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.2273   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -1.8538   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -0.3262   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.4294   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.7144   -1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398    4.6800   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4910    4.9220   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    2.5132    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -1.6327    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   -0.7041    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -3.4660    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -4.8534   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.4008    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.8619   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -1.4462   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.1415    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.5624    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.7184    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.9952   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8327   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.1802    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -0.9405   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    4.3753   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    4.3519   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    3.5946    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -2.3892   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.4281    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -1.1930   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.8144   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.2287   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    1.2733   -1.7663 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  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 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  0
 29 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END


  Mrv1652306222023482D          

 46 51  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4041   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834   -2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5766   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8229   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977   -1.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1578   -0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7367   -0.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904   -2.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -2.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  2  0  0  0  0
 25  4  2  0  0  0  0
 25  8  1  0  0  0  0
 26  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  2  0  0  0  0
 29 20  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 17  1  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
 40  6  1  0  0  0  0
 40 18  1  0  0  0  0
 41  5  1  0  0  0  0
 41 19  1  0  0  0  0
 43 34  1  0  0  0  0
 43 35  2  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  1  0  0  0  0
 44 37  2  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031647

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1

> <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)

> <INCHI_KEY>
XJXFAXLUOKQPAQ-UHFFFAOYSA-N

> <FORMULA>
C20H26N10O12P2S2

> <MOLECULAR_WEIGHT>
724.558

> <EXACT_MASS>
724.06483075

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78370306103884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-5.492769565475622

> <ALOGPS_LOGS>
-2.43

> <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>
169.254

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012262
     RDKit          3D
Molybdopterin-AMP
 72 77  0  0  0  0  0  0  0  0999 V2000
   -9.3474    4.2832   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    2.9063   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972    2.3797   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939    1.1044   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411    0.2974    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.8450    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791    0.0564    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477    2.1199    0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.9146    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -1.0742    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -2.5025    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -3.8725    0.5590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.6998    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -4.3514   -0.0782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.4846    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.8311   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.9397    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.6241    0.4660 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7012   -0.8081    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.1830    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.5997   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.0188   -1.0465 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1095    0.0578   -2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1085   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.1113    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.7341   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.1660   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0422    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.8670    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    0.0137    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -0.0718   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.1420   -1.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.9616   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    3.3150   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0824   -1.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    3.9274    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    3.1564    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.8623    1.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.2075    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.9148   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -2.8318    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.2273   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -1.8538   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -0.3262   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.4294   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.7144   -1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398    4.6800   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4910    4.9220   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    2.5132    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -1.6327    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   -0.7041    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -3.4660    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -4.8534   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.4008    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.8619   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -1.4462   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.1415    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.5624    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.7184    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.9952   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8327   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.1802    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -0.9405   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    4.3753   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    4.3519   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    3.5946    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -2.3892   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.4281    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -1.1930   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.8144   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.2287   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    1.2733   -1.7663 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  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 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  0
 29 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.421  -0.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.076  -5.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.743  -3.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.498  -3.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.004  -2.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.989  -2.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.336  -3.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.774  -4.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -22.396  -3.466   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -20.828  -1.308   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0     -18.175  -1.587   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -19.582  -5.276   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -17.306  -4.263   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0     -12.353  -2.058   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -15.631  -1.361   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.106  -6.724   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.566  -4.056   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.898  -6.724   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.744  -5.246   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      -9.336  -5.390   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0      -6.668  -5.390   0.000  0.00  0.00           P+0
HETATM   45  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
HETATM   46  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    5   38                                                       
CONECT    2    6   39                                                       
CONECT    3   23   24                                                       
CONECT    4   25   30                                                       
CONECT    5    1   10   41                                                  
CONECT    6    2   12   40                                                  
CONECT    7   13   18   26                                                  
CONECT    8   14   16   25                                                  
CONECT    9   15   17   26                                                  
CONECT   10    5   11   31                                                  
CONECT   11   10   19   32                                                  
CONECT   12    6   13   45                                                  
CONECT   13    7   12   46                                                  
CONECT   14    8   21   23                                                  
CONECT   15    9   27   28                                                  
CONECT   16    8   24   30                                                  
CONECT   17    9   29   33                                                  
CONECT   18    7   27   40                                                  
CONECT   19   11   30   41                                                  
CONECT   20   22   28   29                                                  
CONECT   21   14                                                            
CONECT   22   20                                                            
CONECT   23    3   14                                                       
CONECT   24    3   16                                                       
CONECT   25    4    8                                                       
CONECT   26    7    9                                                       
CONECT   27   15   18                                                       
CONECT   28   15   20                                                       
CONECT   29   17   20                                                       
CONECT   30    4   16   19                                                  
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   17                                                            
CONECT   34   43                                                            
CONECT   35   43                                                            
CONECT   36   44                                                            
CONECT   37   44                                                            
CONECT   38    1   43                                                       
CONECT   39    2   44                                                       
CONECT   40    6   18                                                       
CONECT   41    5   19                                                       
CONECT   42   43   44                                                       
CONECT   43   34   35   38   42                                             
CONECT   44   36   37   39   42                                             
CONECT   45   12                                                            
CONECT   46   13                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0012262
HETATM    1  N1  UNL     1      -9.347   4.283  -0.353  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.111   2.906  -0.093  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.997   2.380  -0.693  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.594   1.104  -0.507  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.341   0.297   0.303  1.00  0.00           C  
HETATM    6  C4  UNL     1      -9.484   0.845   0.871  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.179   0.056   1.607  1.00  0.00           O  
HETATM    8  N3  UNL     1      -9.848   2.120   0.676  1.00  0.00           N  
HETATM    9  N4  UNL     1      -7.787  -0.915   0.757  1.00  0.00           N  
HETATM   10  C5  UNL     1      -6.354  -1.074   0.690  1.00  0.00           C  
HETATM   11  C6  UNL     1      -5.976  -2.503   0.513  1.00  0.00           C  
HETATM   12  S1  UNL     1      -7.077  -3.872   0.559  1.00  0.00           S  
HETATM   13  C7  UNL     1      -4.689  -2.700   0.232  1.00  0.00           C  
HETATM   14  S2  UNL     1      -4.076  -4.351  -0.078  1.00  0.00           S  
HETATM   15  C8  UNL     1      -3.821  -1.485   0.194  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.446  -1.831  -0.275  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.564  -0.940   0.362  1.00  0.00           O  
HETATM   18  P1  UNL     1      -0.024  -1.624   0.466  1.00  0.00           P  
HETATM   19  O3  UNL     1       0.701  -0.808   1.548  1.00  0.00           O  
HETATM   20  O4  UNL     1      -0.264  -3.183   1.108  1.00  0.00           O  
HETATM   21  O5  UNL     1       0.827  -1.600  -0.940  1.00  0.00           O  
HETATM   22  P2  UNL     1       1.537  -0.019  -1.046  1.00  0.00           P  
HETATM   23  O6  UNL     1       2.109   0.058  -2.457  1.00  0.00           O  
HETATM   24  O7  UNL     1       0.387   1.109  -0.768  1.00  0.00           O  
HETATM   25  O8  UNL     1       2.849  -0.111   0.039  1.00  0.00           O  
HETATM   26  C10 UNL     1       3.815   0.734  -0.525  1.00  0.00           C  
HETATM   27  C11 UNL     1       5.188   0.166  -0.249  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.618  -0.042   0.992  1.00  0.00           O  
HETATM   29  C12 UNL     1       6.821  -0.867   0.836  1.00  0.00           C  
HETATM   30  N5  UNL     1       7.778   0.014   0.092  1.00  0.00           N  
HETATM   31  C13 UNL     1       8.065  -0.072  -1.222  1.00  0.00           C  
HETATM   32  N6  UNL     1       8.477   1.142  -1.615  1.00  0.00           N  
HETATM   33  C14 UNL     1       8.483   1.962  -0.605  1.00  0.00           C  
HETATM   34  C15 UNL     1       8.718   3.315  -0.405  1.00  0.00           C  
HETATM   35  N7  UNL     1       8.516   4.082  -1.620  1.00  0.00           N  
HETATM   36  N8  UNL     1       8.641   3.927   0.768  1.00  0.00           N  
HETATM   37  C16 UNL     1       8.236   3.156   1.838  1.00  0.00           C  
HETATM   38  N9  UNL     1       7.959   1.862   1.690  1.00  0.00           N  
HETATM   39  C17 UNL     1       8.048   1.208   0.534  1.00  0.00           C  
HETATM   40  C18 UNL     1       6.252  -1.915  -0.085  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.571  -2.832   0.732  1.00  0.00           O  
HETATM   42  C19 UNL     1       5.225  -1.227  -0.914  1.00  0.00           C  
HETATM   43  O11 UNL     1       3.974  -1.854  -0.843  1.00  0.00           O  
HETATM   44  O12 UNL     1      -4.350  -0.326  -0.193  1.00  0.00           O  
HETATM   45  C20 UNL     1      -5.687  -0.429  -0.506  1.00  0.00           C  
HETATM   46  N10 UNL     1      -6.307   0.714  -1.017  1.00  0.00           N  
HETATM   47  H1  UNL     1     -10.240   4.680  -0.589  1.00  0.00           H  
HETATM   48  H2  UNL     1      -8.491   4.922  -0.220  1.00  0.00           H  
HETATM   49  H3  UNL     1     -10.595   2.513   1.252  1.00  0.00           H  
HETATM   50  H4  UNL     1      -8.365  -1.633   1.172  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.898  -0.704   1.639  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.425  -3.466   0.443  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.466  -4.853  -1.337  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.605  -1.401   1.373  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.171  -2.862  -0.271  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.497  -1.446  -1.379  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.166  -3.141   2.086  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.490   1.562   0.116  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.816   1.718   0.062  1.00  0.00           H  
HETATM   60  H14 UNL     1       3.659   0.995  -1.550  1.00  0.00           H  
HETATM   61  H15 UNL     1       5.871   0.833  -0.847  1.00  0.00           H  
HETATM   62  H16 UNL     1       7.186  -1.180   1.771  1.00  0.00           H  
HETATM   63  H17 UNL     1       7.967  -0.941  -1.796  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.082   4.375  -2.327  1.00  0.00           H  
HETATM   65  H19 UNL     1       7.451   4.352  -1.688  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.127   3.595   2.814  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.033  -2.389  -0.687  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.700  -2.428   0.982  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.538  -1.193  -1.959  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.130  -2.814  -1.099  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.728  -1.229  -1.323  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.873   1.273  -1.766  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

HMDB0012262
     RDKit          3D
Molybdopterin-AMP
 72 77  0  0  0  0  0  0  0  0999 V2000
   -9.3474    4.2832   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    2.9063   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972    2.3797   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939    1.1044   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411    0.2974    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.8450    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791    0.0564    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477    2.1199    0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.9146    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -1.0742    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -2.5025    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -3.8725    0.5590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.6998    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -4.3514   -0.0782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.4846    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.8311   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.9397    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.6241    0.4660 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7012   -0.8081    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.1830    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.5997   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.0188   -1.0465 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1095    0.0578   -2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1085   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.1113    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.7341   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.1660   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0422    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.8670    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    0.0137    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -0.0718   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.1420   -1.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.9616   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    3.3150   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0824   -1.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    3.9274    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    3.1564    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.8623    1.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.2075    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.9148   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -2.8318    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.2273   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -1.8538   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -0.3262   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.4294   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.7144   -1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398    4.6800   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4910    4.9220   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    2.5132    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -1.6327    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   -0.7041    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -3.4660    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -4.8534   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.4008    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.8619   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -1.4462   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.1415    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.5624    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.7184    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.9952   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8327   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.1802    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -0.9405   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    4.3753   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    4.3519   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    3.5946    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -2.3892   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.4281    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -1.1930   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.8144   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.2287   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    1.2733   -1.7663 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  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 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  0
 29 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END

Synonyms

Value	Source
Adenylated molybdopterin	HMDB

Molecular Formula

C₂₀H₂₆N₁₀O₁₂P₂S₂

Average Mass

724.558

Monoisotopic Mass

724.06483075

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1

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)

InChI Key

XJXFAXLUOKQPAQ-UHFFFAOYSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	-0.36	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	62.78 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1723920100-bb1613d2f84a938b7a7e	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0931101300-8d586fe7752001dd24cb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0911000000-b051063e6b7a0a63f1f6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910000000-34bc9592e93856ccd5c2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08n9-1790232100-43f0c1f38049a8fdaf61	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0910600000-682c0ffebbb9af7a0134	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3900000000-6aece1e85f04e32c2771	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0001000900-ffa1a59ff1824e74917a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0393011600-d5404022df3e8fd231bf	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0923000000-b412c4768c1614066341	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000002900-a1df204dd3a6582fbd67	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00gr-9502308500-32959dd120e465001372	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4905805200-c9d6b2442ad99b0bcf05	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010568	Adenosine triphosphate	Adenylated molybdopterin	Gephyrin	ATP:Molybdopterin Adenylyltransferase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0012262

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028901

KNApSAcK ID

Not Available

Chemspider ID

35032425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245677

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Adenylated molybdopterin (MMDBc0031647)

MOL for #<Metabolite:0x0000564af37700d0>

3D MOL for #<Metabolite:0x0000564af37700d0>

3D SDF for #<Metabolite:0x0000564af37700d0>

3D-SDF for #<Metabolite:0x0000564af37700d0>

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3D PDB for #<Metabolite:0x0000564af37700d0>

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INCHI for #<Metabolite:0x0000564af37700d0>

Structure for #<Metabolite:0x0000564af37700d0>

3D Structure for #<Metabolite:0x0000564af37700d0>