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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:57 UTC

Update Date

2021-09-14 15:47:27 UTC

HMDB ID

HMDB0012262

Secondary Accession Numbers

HMDB12262

Metabolite Identification

Common Name

Molybdopterin-AMP

Description

Molybdopterin-AMP 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. Molybdopterin-AMP exists in all living organisms, ranging from bacteria to humans. Molybdopterin-AMP has been detected, but not quantified in, several different foods, such as juniperus communis (Juniperus communis), water spinaches (Ipomoea aquatica), mamey sapotes (Pouteria sapota), pitangas (Eugenia uniflora), and piki bread. This could make molybdopterin-AMP a potential biomarker for the consumption of these foods. Molybdopterin-AMP is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Molybdopterin-AMP.

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>
HMDB0012262

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenylated molybdopterin	HMDB

Chemical Formula

C₂₀H₂₆N₁₀O₁₂P₂S₂

Average Molecular Weight

724.558

Monoisotopic Molecular Weight

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=NC2=C(NC3C(N2)OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC4=C2N=CN=C4N)C(S)=C3S)C(=O)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

Ontology

Not Available

Endogenous (HMDB: HMDB0012262)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Molybdenum Cofactor Biosynthesis (PathBank: SMP0012017)
Thio-Molybdenum Cofactor Biosynthesis (PathBank: SMP0012046)

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	2.56 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.276	30932474
DeepCCS	[M-H]-	229.451	30932474
DeepCCS	[M-2H]-	262.693	30932474
DeepCCS	[M+Na]+	236.882	30932474
AllCCS	[M+H]+	236.6	32859911
AllCCS	[M+H-H2O]+	236.2	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	231.0	32859911
AllCCS	[M+Na-2H]-	233.5	32859911
AllCCS	[M+HCOO]-	236.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.53 minutes	32390414
Predicted by Siyang on May 30, 2022	11.626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	548.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	973.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	43.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	382.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	386.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	945.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	661.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	120.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	807.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	674.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	445.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	613.9 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Molybdopterin-AMP,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6730.2	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5447.3	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	11271.0	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #10	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	6460.8	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #10	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	5474.1	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #10	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	11121.0	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #11	C[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	6684.6	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #11	C[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	5578.1	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #11	C[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	11474.9	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6734.7	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5446.8	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	11268.1	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6755.0	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5597.5	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	11033.2	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	6754.3	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	5605.1	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	11027.3	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #5	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6658.4	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #5	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5530.1	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #5	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	11707.8	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #6	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	6652.4	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #6	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	5506.6	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #6	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	11625.7	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6762.1	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5528.9	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	11412.5	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	6764.4	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	5483.5	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	11165.1	Standard polar	33892256
Molybdopterin-AMP,1TMS,isomer #9	C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	6521.1	Semi standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #9	C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	5457.0	Standard non polar	33892256
Molybdopterin-AMP,1TMS,isomer #9	C[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	11107.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6586.3	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5447.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	10577.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	6384.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	5427.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	10398.3	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6622.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5559.3	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	10376.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	6622.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5551.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #12	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	10378.4	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6507.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5486.3	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #13	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	10925.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6506.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5484.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	10992.3	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O[Si](C)(C)C)OC3N2)C(=O)[NH]1	6615.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O[Si](C)(C)C)OC3N2)C(=O)[NH]1	5512.8	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O[Si](C)(C)C)OC3N2)C(=O)[NH]1	10732.3	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O[Si](C)(C)C)C1O	6600.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O[Si](C)(C)C)C1O	5483.9	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O[Si](C)(C)C)C1O	10457.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6353.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	5473.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	10475.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6543.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5534.9	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #18	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	10798.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #19	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	6397.9	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #19	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	5421.6	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #19	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)OC(N2C=NC3=C(N)N=CN=C32)C1O	10394.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6611.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5562.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	10379.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #20	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C	6614.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #20	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C	5689.9	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #20	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C	10208.9	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6535.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5624.9	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #21	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10700.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #22	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6532.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #22	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5618.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #22	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10761.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6642.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5637.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	10516.5	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)C(O)C1O	6629.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)C(O)C1O	5606.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)C(O)C1O	10239.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6361.8	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5586.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #25	C[Si](C)(C)OP(=O)(OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10296.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #26	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6575.1	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #26	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5656.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #26	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10607.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #27	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6417.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #27	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5537.6	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #27	C[Si](C)(C)OP(=O)(OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10200.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3	6535.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3	5623.5	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #28	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S[Si](C)(C)C)=C1S)C(=O)[NH]C(N)=N3	10698.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3	6531.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3	5631.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #29	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S[Si](C)(C)C)C(=O)[NH]C(N)=N3	10759.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	6612.8	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5554.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	10382.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	6629.9	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	5617.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	10235.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #31	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)O[Si](C)(C)C)OC3N2)C(=O)[NH]1	6642.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #31	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)O[Si](C)(C)C)OC3N2)C(=O)[NH]1	5647.2	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #31	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)O[Si](C)(C)C)OC3N2)C(=O)[NH]1	10513.0	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #32	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S	6361.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #32	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S	5598.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #32	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2C(NC3=C(N=C(N)[NH]C3=O)N2[Si](C)(C)C)C(S)=C1S	10293.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3	6575.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3	5665.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #33	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)N([Si](C)(C)C)C(N)=N3	10604.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #34	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S	6415.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #34	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S	5544.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #34	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C2C(S)=C1S	10197.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #35	C[Si](C)(C)SC1=C(S[Si](C)(C)C)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6454.7	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #35	C[Si](C)(C)SC1=C(S[Si](C)(C)C)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5546.8	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #35	C[Si](C)(C)SC1=C(S[Si](C)(C)C)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	11702.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #36	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6539.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #36	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5574.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #36	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S[Si](C)(C)C)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	11182.4	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)C(O)C1O	6529.3	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)C(O)C1O	5549.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)C(O)C1O	10866.4	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #38	C[Si](C)(C)SC1=C(S)C2C(NC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6385.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #38	C[Si](C)(C)SC1=C(S)C2C(NC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5452.6	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #38	C[Si](C)(C)SC1=C(S)C2C(NC3=C(C(=O)[NH]C(N)=N3)N2[Si](C)(C)C)OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10766.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #39	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6485.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #39	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5607.8	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #39	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)N([Si](C)(C)C)C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	11215.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6496.7	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5490.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	10931.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #40	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6350.6	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #40	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5521.9	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #40	C[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)N([Si](C)(C)C)C2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10892.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #41	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	6531.7	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #41	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	5540.6	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #41	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S[Si](C)(C)C)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	10794.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #42	C[Si](C)(C)NC1=NC2=C(NC3C(S[Si](C)(C)C)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6542.7	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #42	C[Si](C)(C)NC1=NC2=C(NC3C(S[Si](C)(C)C)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5569.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #42	C[Si](C)(C)NC1=NC2=C(NC3C(S[Si](C)(C)C)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	11132.0	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #43	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2C1NC1=C(N=C(N)[NH]C1=O)N2[Si](C)(C)C	6328.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #43	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2C1NC1=C(N=C(N)[NH]C1=O)N2[Si](C)(C)C	5472.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #43	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2C1NC1=C(N=C(N)[NH]C1=O)N2[Si](C)(C)C	10820.5	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #44	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)N([Si](C)(C)C)C(N)=N3	6488.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #44	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)N([Si](C)(C)C)C(N)=N3	5592.8	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #44	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)N([Si](C)(C)C)C(N)=N3	11146.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #45	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C12	6401.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #45	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C12	5472.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #45	C[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(C(=O)[NH]C(N)=N3)N([Si](C)(C)C)C12	10779.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #46	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N[Si](C)(C)C)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6625.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #46	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N[Si](C)(C)C)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5544.5	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #46	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N[Si](C)(C)C)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	10646.9	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #47	C[Si](C)(C)N(C1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1)[Si](C)(C)C	6586.9	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #47	C[Si](C)(C)N(C1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1)[Si](C)(C)C	5673.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #47	C[Si](C)(C)N(C1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1)[Si](C)(C)C	10827.3	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #48	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)N1[Si](C)(C)C	6632.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #48	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)N1[Si](C)(C)C	5609.7	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #48	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)N1[Si](C)(C)C	10819.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #49	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C1C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC1N2	6466.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #49	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C1C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC1N2	5507.3	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #49	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N([Si](C)(C)C)C1C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC1N2	10404.6	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6496.1	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5486.2	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S[Si](C)(C)C)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	10997.8	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #50	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2[Si](C)(C)C)C(=O)[NH]1	6412.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #50	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2[Si](C)(C)C)C(=O)[NH]1	5542.2	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #50	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2[Si](C)(C)C)C(=O)[NH]1	10573.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #51	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O)[Si](C)(C)C	6587.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #51	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O)[Si](C)(C)C	5631.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #51	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O)[Si](C)(C)C	10527.0	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)C(O)C1O	6368.1	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)C(O)C1O	5516.6	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)C(O)C1O	10346.4	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #53	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)C(O)C1O	6541.4	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #53	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)C(O)C1O	5585.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #53	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)C(O)C1O	10692.9	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #54	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)C(O)C1O	6426.3	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #54	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)C(O)C1O	5475.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #54	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(C(=O)[NH]C(N)=N4)N([Si](C)(C)C)C3C(S)=C2S)C(O)C1O	10263.1	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #55	C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	6416.3	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #55	C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	5561.8	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #55	C[Si](C)(C)N1C2=C(N=C(N)N([Si](C)(C)C)C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	10656.7	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #56	C[Si](C)(C)N1C2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C2C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC21	6260.7	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #56	C[Si](C)(C)N1C2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C2C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC21	5457.2	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #56	C[Si](C)(C)N1C2=C(C(=O)[NH]C(N)=N2)N([Si](C)(C)C)C2C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)OC21	10310.4	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #57	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)N([Si](C)(C)C)C(N)=N2	6396.9	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #57	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)N([Si](C)(C)C)C(N)=N2	5562.2	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #57	C[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)N([Si](C)(C)C)C(N)=N2	10715.2	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O[Si](C)(C)C)C4O)OC3N2)C(=O)[NH]1	6608.0	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O[Si](C)(C)C)C4O)OC3N2)C(=O)[NH]1	5513.1	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O[Si](C)(C)C)C4O)OC3N2)C(=O)[NH]1	10735.3	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O[Si](C)(C)C	6593.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O[Si](C)(C)C	5485.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O[Si](C)(C)C	10460.9	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	6341.2	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	5476.4	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3C(NC4=C(N=C(N)[NH]C4=O)N3[Si](C)(C)C)C(S)=C2S)OC1N1C=NC2=C(N)N=CN=C21	10479.9	Standard polar	33892256
Molybdopterin-AMP,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6534.5	Semi standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5541.0	Standard non polar	33892256
Molybdopterin-AMP,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)N([Si](C)(C)C)C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	10802.6	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	6964.7	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	5661.5	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC1N1C=NC2=C(N)N=CN=C21	11026.4	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	6684.8	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	5669.9	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC31)C(=O)[NH]C(N)=N2	10933.4	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	6854.7	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	5764.6	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C1=O	11170.5	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	6969.9	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	5662.7	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)OC(N2C=NC3=C(N)N=CN=C32)C1O	11024.8	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6970.3	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5777.5	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	10927.4	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	6971.4	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	5785.6	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC2NC3=C(NC2C(S)=C1S)C(=O)[NH]C(N)=N3	10923.7	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	6884.9	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	5719.0	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC1=C(S)C2NC3=C(N=C(N)[NH]C3=O)NC2OC1COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	11408.0	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	6868.3	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	5711.9	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=C(S)C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC2NC3=C(NC12)C(=O)[NH]C(N)=N3	11336.0	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	6945.3	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	5748.4	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(NC3C(S)=C(S)C(COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC6=C(N)N=CN=C65)C(O)C4O)OC3N2)C(=O)[NH]1	11147.4	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	6939.7	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	5701.0	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC4=C(NC3C(S)=C2S)C(=O)[NH]C(N)=N4)C(O)C1O	10906.6	Standard polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	6755.4	Semi standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	5639.0	Standard non polar	33892256
Molybdopterin-AMP,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C2=C(N=C(N)[NH]C2=O)NC2OC(COP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC5=C(N)N=CN=C54)C(O)C3O)C(S)=C(S)C21	10865.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Molybdopterin-AMP GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1723920100-bb1613d2f84a938b7a7e	2017-11-06	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 - Molybdopterin-AMP 10V, Positive-QTOF	splash10-000i-0931101300-8d586fe7752001dd24cb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 20V, Positive-QTOF	splash10-000i-0911000000-b051063e6b7a0a63f1f6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 40V, Positive-QTOF	splash10-000i-1910000000-34bc9592e93856ccd5c2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 10V, Negative-QTOF	splash10-08n9-1790232100-43f0c1f38049a8fdaf61	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 20V, Negative-QTOF	splash10-001i-0910600000-682c0ffebbb9af7a0134	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 40V, Negative-QTOF	splash10-0a7i-3900000000-6aece1e85f04e32c2771	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 10V, Positive-QTOF	splash10-004i-0001000900-ffa1a59ff1824e74917a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 20V, Positive-QTOF	splash10-002b-0393011600-d5404022df3e8fd231bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 40V, Positive-QTOF	splash10-000i-0923000000-b412c4768c1614066341	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 10V, Negative-QTOF	splash10-00di-0000002900-a1df204dd3a6582fbd67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 20V, Negative-QTOF	splash10-00gr-9502308500-32959dd120e465001372	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molybdopterin-AMP 40V, Negative-QTOF	splash10-0a4i-4905805200-c9d6b2442ad99b0bcf05	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Molybdopterin-AMP (HMDB0012262)

MOL for HMDB0012262 (Molybdopterin-AMP)

3D MOL for HMDB0012262 (Molybdopterin-AMP)

3D SDF for HMDB0012262 (Molybdopterin-AMP)

3D-SDF for HMDB0012262 (Molybdopterin-AMP)

PDB for HMDB0012262 (Molybdopterin-AMP)

3D PDB for HMDB0012262 (Molybdopterin-AMP)

SMILES for HMDB0012262 (Molybdopterin-AMP)

INCHI for HMDB0012262 (Molybdopterin-AMP)

Structure for HMDB0012262 (Molybdopterin-AMP)

3D Structure for HMDB0012262 (Molybdopterin-AMP)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra