MiMeDB: Showing metabocard for 1-(5-phosphoribosyl)-5'-AMP (MMDBc0033166)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:37:22 UTC

Update Date

2022-08-31 22:26:55 UTC

Metabolite ID

MMDBc0033166

Metabolite Identification

Common Name

1-(5-phosphoribosyl)-5'-AMP

Description

Phosphoribosyl-AMP, also known as 5-phosphoribosyl-AMP, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Phosphoribosyl-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 Phosphoribosyl-AMP.

Structure

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


  Mrv1652309042000352D          

 36 39  0  0  0  0            999 V2000
 9999.269010001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269010000.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980410000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552510000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9804 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.698110000.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5525 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2690 9999.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.409710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083710002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.786710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.294510002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8799 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.072210000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1755 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6681 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.357810000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7692 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.639410000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9442 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.6069 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.194410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.3205 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.019410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7916 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1242 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3791 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2041 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.4590 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.172410000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.505010000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.759910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.584910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.839810000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 36  4  1  6  0  0  0
 35 11  1  1  0  0  0
 33 12  1  6  0  0  0
 34 13  1  1  0  0  0
 28  8  1  6  0  0  0
 29 14  1  1  0  0  0
 31 16  1  6  0  0  0
 30 17  1  1  0  0  0
  4  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  END

HMDB0012276
     RDKit          3D
Phosphoribosyl-AMP
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0212   -3.0319    1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8258    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3905    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.0052    1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.0872    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.0890    1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.2998    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    1.1855    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.5268    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9744    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.7778   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.4710   -1.2993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1590   -1.7737   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384   -0.3146   -2.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.4217   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.9595   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    3.3185   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    1.4891   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0559    2.4528   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.0922    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7072    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.2609    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.0228    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.5079    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0845   -0.4809    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.9776    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9908    0.1017   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.2527    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.3715   -0.6270 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1234    2.5176   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    3.8743    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.8267   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.1665   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2413   -3.3612    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -2.0310   -0.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9139   -3.2277   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -3.5716    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2485    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.1194    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    2.3442    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.4838   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.0593    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5889   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3540   -1.1979    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.4476   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    3.7236   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.5337   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    3.2926   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8984    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.2879    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.3108    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3319   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.2696   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    4.0894    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.2517   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.0798   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.2714    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.2444   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.7651   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 35 24  1  0
 20  3  2  0
 18  7  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  1
  9 40  1  1
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  6
 19 48  1  0
 22 49  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  6
 34 57  1  0
 35 58  1  6
 36 59  1  0
M  END


  Mrv1652309042000352D          

 36 39  0  0  0  0            999 V2000
 9999.269010001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269010000.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980410000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552510000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9804 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.698110000.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5525 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2690 9999.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.409710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083710002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.786710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.294510002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8799 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.072210000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1755 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6681 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.357810000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7692 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.639410000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9442 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.6069 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.194410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.3205 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.019410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7916 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1242 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3791 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2041 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.4590 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.172410000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.505010000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.759910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.584910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.839810000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 36  4  1  6  0  0  0
 35 11  1  1  0  0  0
 33 12  1  6  0  0  0
 34 13  1  1  0  0  0
 28  8  1  6  0  0  0
 29 14  1  1  0  0  0
 31 16  1  6  0  0  0
 30 17  1  1  0  0  0
  4  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033166

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
RTQMRTSPTLIIHM-KEOHHSTQSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39895987684972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-4.248617688907279

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.1481562688829214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6471132589828303

> <JCHEM_PKA_STRONGEST_BASIC>
5.949904897345005

> <JCHEM_POLAR_SURFACE_AREA>
290.17

> <JCHEM_REFRACTIVITY>
122.5439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-AMP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012276
     RDKit          3D
Phosphoribosyl-AMP
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0212   -3.0319    1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8258    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3905    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.0052    1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.0872    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.0890    1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.2998    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    1.1855    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.5268    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9744    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.7778   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.4710   -1.2993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1590   -1.7737   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384   -0.3146   -2.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.4217   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.9595   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    3.3185   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    1.4891   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0559    2.4528   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.0922    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7072    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.2609    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.0228    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.5079    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0845   -0.4809    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.9776    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9908    0.1017   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.2527    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.3715   -0.6270 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1234    2.5176   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    3.8743    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.8267   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.1665   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2413   -3.3612    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -2.0310   -0.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9139   -3.2277   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -3.5716    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2485    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.1194    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    2.3442    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.4838   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.0593    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5889   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3540   -1.1979    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.4476   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    3.7236   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.5337   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    3.2926   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8984    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.2879    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.3108    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3319   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.2696   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    4.0894    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.2517   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.0798   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.2714    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.2444   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.7651   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 35 24  1  0
 20  3  2  0
 18  7  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  1
  9 40  1  1
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  6
 19 48  1  0
 22 49  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  6
 34 57  1  0
 35 58  1  6
 36 59  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0    8665.3028669.774   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8665.3028668.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.6308667.464   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8663.9658667.464   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8666.6308665.926   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8667.9708668.234   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8663.9658665.926   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8669.2988665.926   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0    8665.3028665.154   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8669.2988667.464   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8663.0908670.921   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8658.8028667.464   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8659.7508670.937   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8670.1768662.467   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8657.4688668.234   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8674.4618665.926   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8673.5148662.452   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8656.1358667.464   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8675.8018665.154   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8656.9038666.132   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8654.7948668.238   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8655.3638666.132   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0    8677.1338665.926   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0    8676.3638667.260   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8678.4658665.154   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8677.9038667.260   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8671.8788666.077   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8670.6328665.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.1088663.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.6488663.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.1238665.171   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8661.3888667.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8660.1438668.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8660.6188669.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8662.1588669.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8662.6348668.217   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    5    2    6                                                  
CONECT    4   36    7    2                                                  
CONECT    5    9    3    8                                                  
CONECT    6    3   10                                                       
CONECT    7    4    9                                                       
CONECT    8   28   10    5                                                  
CONECT    9    7    5                                                       
CONECT   10    6    8                                                       
CONECT   11   35                                                            
CONECT   12   15   33                                                       
CONECT   13   34                                                            
CONECT   14   29                                                            
CONECT   15   12   18                                                       
CONECT   16   19   31                                                       
CONECT   17   30                                                            
CONECT   18   15   20   21   22                                             
CONECT   19   16   23                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   19   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   31                                                       
CONECT   28   29   27    8                                                  
CONECT   29   28   30   14                                                  
CONECT   30   29   31   17                                                  
CONECT   31   30   27   16                                                  
CONECT   32   33   36                                                       
CONECT   33   34   32   12                                                  
CONECT   34   33   35   13                                                  
CONECT   35   34   36   11                                                  
CONECT   36   35   32    4                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0012276
HETATM    1  N1  UNL     1       1.021  -3.032   1.548  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.811  -1.826   1.218  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.503  -1.391   1.293  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.646  -2.005   1.657  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.601  -1.087   1.531  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.114   0.089   1.101  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.873   1.300   0.856  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.134   1.186   1.370  1.00  0.00           O  
HETATM    9  C5  UNL     1      -5.063   1.527   0.437  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.974   0.347   0.087  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.894   0.778  -0.870  1.00  0.00           O  
HETATM   12  P1  UNL     1      -7.926  -0.471  -1.299  1.00  0.00           P  
HETATM   13  O3  UNL     1      -7.159  -1.774  -1.137  1.00  0.00           O  
HETATM   14  O4  UNL     1      -8.338  -0.315  -2.931  1.00  0.00           O  
HETATM   15  O5  UNL     1      -9.277  -0.422  -0.297  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.384   1.960  -0.813  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.483   3.318  -1.041  1.00  0.00           O  
HETATM   18  C8  UNL     1      -2.960   1.489  -0.627  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.056   2.453  -1.045  1.00  0.00           O  
HETATM   20  C9  UNL     1      -0.783  -0.092   0.947  1.00  0.00           C  
HETATM   21  N4  UNL     1       0.211   0.707   0.550  1.00  0.00           N  
HETATM   22  C10 UNL     1       1.479   0.261   0.486  1.00  0.00           C  
HETATM   23  N5  UNL     1       1.809  -1.023   0.820  1.00  0.00           N  
HETATM   24  C11 UNL     1       3.144  -1.508   0.756  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.084  -0.481   0.886  1.00  0.00           O  
HETATM   26  C12 UNL     1       5.293  -0.978   0.488  1.00  0.00           C  
HETATM   27  C13 UNL     1       5.991   0.102  -0.350  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.189   1.253   0.373  1.00  0.00           O  
HETATM   29  P2  UNL     1       6.957   2.372  -0.627  1.00  0.00           P  
HETATM   30  O10 UNL     1       6.123   2.518  -1.877  1.00  0.00           O  
HETATM   31  O11 UNL     1       6.969   3.874   0.163  1.00  0.00           O  
HETATM   32  O12 UNL     1       8.510   1.827  -0.943  1.00  0.00           O  
HETATM   33  C14 UNL     1       5.028  -2.167  -0.431  1.00  0.00           C  
HETATM   34  O13 UNL     1       5.241  -3.361   0.236  1.00  0.00           O  
HETATM   35  C15 UNL     1       3.527  -2.031  -0.630  1.00  0.00           C  
HETATM   36  O14 UNL     1       2.914  -3.228  -0.938  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.894  -3.572   1.573  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.647  -1.248   1.743  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.325   2.119   1.367  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.731   2.344   0.790  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.397  -0.484  -0.370  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.456  -0.059   0.991  1.00  0.00           H  
HETATM   43  H7  UNL     1      -8.776   0.589  -3.034  1.00  0.00           H  
HETATM   44  H8  UNL     1      -9.354  -1.198   0.294  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.784   1.448  -1.715  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.244   3.724  -0.550  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.775   0.534  -1.161  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.274   3.293  -0.594  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.302   0.898   0.165  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.414  -2.288   1.487  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.947  -1.311   1.308  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.410   0.332  -1.256  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.990  -0.270  -0.710  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.873   4.089   0.514  1.00  0.00           H  
HETATM   55  H19 UNL     1       8.890   1.252  -0.245  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.582  -2.080  -1.378  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.465  -3.271   1.178  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.333  -1.244  -1.402  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.528  -3.765  -1.513  1.00  0.00           H  
CONECT    1    2    2   37
CONECT    2    3   23
CONECT    3    4   20   20
CONECT    4    5    5
CONECT    5    6   38
CONECT    6    7   20
CONECT    7    8   18   39
CONECT    8    9
CONECT    9   10   16   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   43
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   47
CONECT   19   48
CONECT   20   21
CONECT   21   22   22
CONECT   22   23   49
CONECT   23   24
CONECT   24   25   35   50
CONECT   25   26
CONECT   26   27   33   51
CONECT   27   28   52   53
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   58
CONECT   36   59
END

HMDB0012276
     RDKit          3D
Phosphoribosyl-AMP
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0212   -3.0319    1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8258    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3905    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.0052    1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.0872    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.0890    1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.2998    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    1.1855    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.5268    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9744    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.7778   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.4710   -1.2993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1590   -1.7737   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384   -0.3146   -2.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.4217   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.9595   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    3.3185   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    1.4891   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0559    2.4528   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.0922    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7072    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.2609    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.0228    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.5079    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0845   -0.4809    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.9776    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9908    0.1017   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.2527    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.3715   -0.6270 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1234    2.5176   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    3.8743    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.8267   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.1665   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2413   -3.3612    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -2.0310   -0.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9139   -3.2277   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -3.5716    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2485    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.1194    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    2.3442    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.4838   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.0593    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5889   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3540   -1.1979    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.4476   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    3.7236   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.5337   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    3.2926   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8984    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.2879    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.3108    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3319   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.2696   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    4.0894    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.2517   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.0798   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.2714    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.2444   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.7651   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 35 24  1  0
 20  3  2  0
 18  7  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  1
  9 40  1  1
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  6
 19 48  1  0
 22 49  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  6
 34 57  1  0
 35 58  1  6
 36 59  1  0
M  END

Synonyms

Value	Source
1-(5-Phospho-beta-D-ribosyl)-AMP	ChEBI
1-(5-Phosphoribosyl)-AMP	ChEBI
5-Phosphoribosyl-AMP	ChEBI
N1-(5-Phospho-D-ribosyl)-AMP	ChEBI
1-(5-Phospho-b-D-ribosyl)-AMP	Generator
1-(5-Phospho-β-D-ribosyl)-AMP	Generator
Phosphoribosyl-AMP	ChEBI

Molecular Formula

C₁₅H₂₃N₅O₁₄P₂

Average Mass

559.3157

Monoisotopic Mass

559.071673493

IUPAC Name

{[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

Phosphoribosyl-AMP

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

InChI Identifier

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChI Key

RTQMRTSPTLIIHM-KEOHHSTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Azole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Alcohol
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

AMP-sugar (CHEBI:18374 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.38 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.65	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.54 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Phosphoribosyl-AMP,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-0429120000-498a95153bece6824f93	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0925000000-814fabe53ab8f719f35f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-0944000000-4ff1b000ce081e879bbf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05bb-6409070000-14dd7aebd9e4f041a818	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9304000000-c370f862b64f5520c773	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b35331ba878a60224a03	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0068890000-8f61f6ddf1c5bd103778	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0093100000-4dee179798c1c63b8122	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9t-9467000000-f51db55115fa158f973b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1000090000-97733644c5f3e9484c42	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9001000000-72d8b1d9bc96034853b7	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	8	Human feces; Human saliva; Human supragingival plaque	Unknown
Bacteria	Firmicutes	56	Human feces; Human ; Catfish
Bacteria	Aquificae	1
Bacteria	Bacteroidetes	2	Human ; Human feces
Bacteria	Proteobacteria	204	Human ; Human feces; Human sputum; Human subgingival plaque; Chicken ; Cattle ; Turkey ; Pig ; Sheep
Bacteria	Deinococcus-thermus	2
Bacteria	Cyanobacteria	8
Archaea/Archaea	Euryarchaeota	27
Bacteria	nah	1
Bacteria	Thermotogae	1
Bacteria	Actinobacteria	53	Human ; Human feces; Cattle
Archaea/Archaea	Thaumarchaeota	2
Bacteria	Chlorobi	11
Archaea/Archaea	Crenarchaeota	15
Bacteria	Spirochaetes	6	Human
Archaea	Euryarchaeota	3
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Bacteria	Acidobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012276

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11988267

PDB ID

Not Available

ChEBI ID

18374

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-(5-phosphoribosyl)-5'-AMP (MMDBc0033166)

MOL for #<Metabolite:0x00007fec9516d9e0>

3D MOL for #<Metabolite:0x00007fec9516d9e0>

3D SDF for #<Metabolite:0x00007fec9516d9e0>

3D-SDF for #<Metabolite:0x00007fec9516d9e0>

PDB for #<Metabolite:0x00007fec9516d9e0>

3D PDB for #<Metabolite:0x00007fec9516d9e0>

SMILES for #<Metabolite:0x00007fec9516d9e0>

INCHI for #<Metabolite:0x00007fec9516d9e0>

Structure for #<Metabolite:0x00007fec9516d9e0>

3D Structure for #<Metabolite:0x00007fec9516d9e0>