MiMeDB: Showing metabocard for 1-(5-phosphoribosyl)-ATP (MMDBc0047846)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:45:40 UTC

Update Date

2022-09-01 01:59:59 UTC

Metabolite ID

MMDBc0047846

Metabolite Identification

Common Name

1-(5-phosphoribosyl)-ATP

Description

1-(5-phosphoribosyl)-ATP, also known as phosphoribosyl-ATP, belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. 1-(5-phosphoribosyl)-ATP 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 a significant number of articles have been published on 1-(5-phosphoribosyl)-ATP.

Structure

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


  Mrv1652307092020302D          

 44 47  0  0  0  0            999 V2000
 9997.800310001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.617010002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.320210000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.827810002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4125 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.605810000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7101 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2006 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.889310000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.4237 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3028 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.172810000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4778 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1373 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8613 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.726910000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.551910000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.5728 9999.6155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.162410000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.987410000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.705310000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.372710000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.117810001.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.292810001.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.037910000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3237 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9911 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7362 9998.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9112 9998.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6563 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.800510000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.086010000.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0860 9999.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8005 9999.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.229410000.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.515010000.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5150 9999.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9439 9999.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.943910000.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.2885 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0001 9999.6155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10007.7158 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.589610000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.414610000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23  2  1  1  0  0  0
 25  3  1  6  0  0  0
 24  4  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 29  5  1  1  0  0  0
 27  7  1  6  0  0  0
 28  8  1  1  0  0  0
 36 37  2  0  0  0  0
 31 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 31  2  0  0  0  0
 22 32  1  6  0  0  0
 30 38  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 18 40  1  0  0  0  0
M  END

HMDB0003665
     RDKit          3D
Phosphoribosyl-ATP
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.0621    1.6710    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    0.9342    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.3806    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.5231    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    2.3909    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.1930    1.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.7180    1.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4081    0.8435    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.3253    0.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6677    0.2752   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.5169   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.4502   -2.7220 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2582   -1.4125   -3.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.0900   -3.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.9761   -2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.2814   -1.5576 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4760    1.6378   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    0.1460    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    0.1927   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.1039   -1.1780 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.0872   -0.1943   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    1.5481   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069   -1.1893   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0165    1.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0262   -1.5013    2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.7261    1.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7840   -0.8679    2.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5715    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.6125   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.0312   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.2792   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.6945   -1.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656    0.2466   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096   -0.3199   -0.8067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6111    0.3221    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8574   -0.2790   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9419    0.4731    1.0535 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7457   -0.1926    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    2.1076    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5443    0.2203    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -1.7655   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0291   -2.5660   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9532   -0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6319   -3.0856   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    2.6016    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.1468    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2889    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.0132    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -0.1325   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3244   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    1.7940   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    1.0187    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.2891   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -1.8623   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.7074    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -2.0705    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.4062    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.0164    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0079   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.8004   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545   -0.1979   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    0.1940    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884    1.4023   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0497    2.5694    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663    0.8991   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.9412    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -2.0563   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -2.0639    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -2.8771   -2.0905 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 34 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 31  2  1  0
 43 32  1  0
 28  3  2  0
 26  7  1  0
  1 45  1  0
  5 46  1  0
  7 47  1  1
  9 48  1  1
 10 49  1  0
 10 50  1  0
 14 51  1  0
 18 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  6
 27 58  1  0
 30 59  1  0
 32 60  1  6
 34 61  1  6
 35 62  1  0
 35 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  1
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  END


  Mrv1652307092020302D          

 44 47  0  0  0  0            999 V2000
 9997.800310001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.617010002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.320210000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.827810002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4125 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.605810000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7101 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2006 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.889310000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.4237 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3028 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.172810000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4778 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1373 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8613 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.726910000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.551910000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.5728 9999.6155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.162410000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.987410000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.705310000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.372710000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.117810001.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.292810001.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.037910000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3237 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9911 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7362 9998.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9112 9998.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6563 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.800510000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.086010000.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0860 9999.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8005 9999.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.229410000.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.515010000.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5150 9999.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9439 9999.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.943910000.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.2885 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0001 9999.6155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10007.7158 9999.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.589610000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.414610000.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23  2  1  1  0  0  0
 25  3  1  6  0  0  0
 24  4  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 29  5  1  1  0  0  0
 27  7  1  6  0  0  0
 28  8  1  1  0  0  0
 36 37  2  0  0  0  0
 31 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 31  2  0  0  0  0
 22 32  1  6  0  0  0
 30 38  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047846

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(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/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
RKNHJBVBFHDXGR-KEOHHSTQSA-N

> <FORMULA>
C15H25N5O20P4

> <MOLECULAR_WEIGHT>
719.2755

> <EXACT_MASS>
719.004334313

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.370138925606355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.1054887153620285

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.5130393054463394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0264164207620872

> <JCHEM_PKA_STRONGEST_BASIC>
0.5344812769250051

> <JCHEM_POLAR_SURFACE_AREA>
383.23

> <JCHEM_REFRACTIVITY>
144.28970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003665
     RDKit          3D
Phosphoribosyl-ATP
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.0621    1.6710    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    0.9342    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.3806    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.5231    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    2.3909    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.1930    1.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.7180    1.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4081    0.8435    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.3253    0.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6677    0.2752   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.5169   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.4502   -2.7220 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2582   -1.4125   -3.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.0900   -3.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.9761   -2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.2814   -1.5576 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4760    1.6378   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    0.1460    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    0.1927   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.1039   -1.1780 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.0872   -0.1943   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    1.5481   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069   -1.1893   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0165    1.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0262   -1.5013    2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.7261    1.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7840   -0.8679    2.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5715    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.6125   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.0312   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.2792   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.6945   -1.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656    0.2466   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096   -0.3199   -0.8067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6111    0.3221    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8574   -0.2790   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9419    0.4731    1.0535 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7457   -0.1926    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    2.1076    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5443    0.2203    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -1.7655   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0291   -2.5660   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9532   -0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6319   -3.0856   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    2.6016    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.1468    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2889    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.0132    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -0.1325   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3244   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    1.7940   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    1.0187    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.2891   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -1.8623   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.7074    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -2.0705    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.4062    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.0164    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0079   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.8004   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545   -0.1979   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    0.1940    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884    1.4023   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0497    2.5694    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663    0.8991   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.9412    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -2.0563   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -2.0639    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -2.8771   -2.0905 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 34 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 31  2  1  0
 43 32  1  0
 28  3  2  0
 26  7  1  0
  1 45  1  0
  5 46  1  0
  7 47  1  1
  9 48  1  1
 10 49  1  0
 10 50  1  0
 14 51  1  0
 18 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  6
 27 58  1  0
 30 59  1  0
 32 60  1  6
 34 61  1  6
 35 62  1  0
 35 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  1
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  N   UNK     0    8662.5618669.774   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0    8660.3528670.921   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8656.0648667.464   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8657.0128670.937   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8667.4378662.467   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8654.7318668.234   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8671.7268665.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8670.7748662.452   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8653.3938667.464   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8673.0588665.154   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8654.1658666.132   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8652.0568668.238   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8652.6258666.132   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0    8674.3908665.926   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0    8675.7418665.181   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8673.6248667.260   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8675.1648667.260   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8677.0698665.949   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8676.3038667.283   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8677.8438667.283   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8658.6508667.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8659.8968668.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8659.4208669.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8657.8808669.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8657.4048668.217   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8669.1388666.077   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    8670.3838665.171   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8669.9088663.707   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8668.3688663.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8667.8928665.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8662.5618668.235   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0    8661.2278667.465   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0    8661.2278665.924   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0    8662.5618665.155   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0    8665.2288668.234   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8663.8958667.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8663.8958665.925   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8666.5628665.925   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0    8666.5628667.464   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    8678.4058665.181   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0    8679.7348665.949   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0    8681.0698665.181   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8678.9678667.283   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8680.5078667.283   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   23                                                            
CONECT    3    6   25                                                       
CONECT    4   24                                                            
CONECT    5   29                                                            
CONECT    6    3    9                                                       
CONECT    7   10   27                                                       
CONECT    8   28                                                            
CONECT    9    6   11   12   13                                             
CONECT   10    7   14                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10   15   16   17                                             
CONECT   15   14   18                                                       
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   15   19   20   40                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22   25                                                       
CONECT   22   23   21   32                                                  
CONECT   23   22   24    2                                                  
CONECT   24   23   25    4                                                  
CONECT   25   24   21    3                                                  
CONECT   26   27   30                                                       
CONECT   27   28   26    7                                                  
CONECT   28   27   29    8                                                  
CONECT   29   28   30    5                                                  
CONECT   30   29   26   38                                                  
CONECT   31   36   32    1                                                  
CONECT   32   31   33   22                                                  
CONECT   33   32   34                                                       
CONECT   34   33   37                                                       
CONECT   35   36   39                                                       
CONECT   36   37   31   35                                                  
CONECT   37   36   34   38                                                  
CONECT   38   37   39   30                                                  
CONECT   39   35   38                                                       
CONECT   40   41   18                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0003665
HETATM    1  N1  UNL     1      -4.062   1.671   0.187  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.003   0.934   0.120  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.820   1.381   0.650  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.441   2.523   1.295  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.129   2.391   1.584  1.00  0.00           C  
HETATM    6  N3  UNL     1       0.320   1.193   1.134  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.647   0.718   1.264  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.408   0.844   0.081  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.636   0.325   0.554  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.668   0.275  -0.524  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.312  -0.517  -1.606  1.00  0.00           O  
HETATM   12  P1  UNL     1       5.603  -0.450  -2.722  1.00  0.00           P  
HETATM   13  O3  UNL     1       5.258  -1.412  -3.836  1.00  0.00           O  
HETATM   14  O4  UNL     1       5.746   1.090  -3.386  1.00  0.00           O  
HETATM   15  O5  UNL     1       7.039  -0.976  -2.014  1.00  0.00           O  
HETATM   16  P2  UNL     1       8.044   0.281  -1.558  1.00  0.00           P  
HETATM   17  O6  UNL     1       7.476   1.638  -1.827  1.00  0.00           O  
HETATM   18  O7  UNL     1       8.316   0.146   0.126  1.00  0.00           O  
HETATM   19  O8  UNL     1       9.560   0.193  -2.300  1.00  0.00           O  
HETATM   20  P3  UNL     1      10.815   0.104  -1.178  1.00  0.00           P  
HETATM   21  O9  UNL     1      12.087  -0.194  -1.926  1.00  0.00           O  
HETATM   22  O10 UNL     1      11.030   1.548  -0.339  1.00  0.00           O  
HETATM   23  O11 UNL     1      10.507  -1.189  -0.140  1.00  0.00           O  
HETATM   24  C7  UNL     1       3.215  -1.017   1.061  1.00  0.00           C  
HETATM   25  O12 UNL     1       4.026  -1.501   2.081  1.00  0.00           O  
HETATM   26  C8  UNL     1       1.800  -0.726   1.579  1.00  0.00           C  
HETATM   27  O13 UNL     1       1.784  -0.868   2.975  1.00  0.00           O  
HETATM   28  C9  UNL     1      -0.708   0.572   0.562  1.00  0.00           C  
HETATM   29  N4  UNL     1      -0.829  -0.612  -0.034  1.00  0.00           N  
HETATM   30  C10 UNL     1      -2.018  -1.031  -0.552  1.00  0.00           C  
HETATM   31  N5  UNL     1      -3.129  -0.279  -0.491  1.00  0.00           N  
HETATM   32  C11 UNL     1      -4.410  -0.695  -1.031  1.00  0.00           C  
HETATM   33  O14 UNL     1      -5.366   0.247  -0.686  1.00  0.00           O  
HETATM   34  C12 UNL     1      -6.610  -0.320  -0.807  1.00  0.00           C  
HETATM   35  C13 UNL     1      -7.611   0.322   0.134  1.00  0.00           C  
HETATM   36  O15 UNL     1      -8.857  -0.279  -0.019  1.00  0.00           O  
HETATM   37  P4  UNL     1      -9.942   0.473   1.054  1.00  0.00           P  
HETATM   38  O16 UNL     1      -9.746  -0.193   2.413  1.00  0.00           O  
HETATM   39  O17 UNL     1      -9.570   2.108   1.111  1.00  0.00           O  
HETATM   40  O18 UNL     1     -11.544   0.220   0.600  1.00  0.00           O  
HETATM   41  C14 UNL     1      -6.418  -1.766  -0.422  1.00  0.00           C  
HETATM   42  O19 UNL     1      -7.029  -2.566  -1.382  1.00  0.00           O  
HETATM   43  C15 UNL     1      -4.916  -1.953  -0.386  1.00  0.00           C  
HETATM   44  O20 UNL     1      -4.632  -3.086  -1.173  1.00  0.00           O  
HETATM   45  H1  UNL     1      -3.994   2.602   0.649  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.456   3.147   2.101  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.246   1.289   2.034  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.970   1.013   1.334  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.591  -0.132  -0.101  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.888   1.324  -0.826  1.00  0.00           H  
HETATM   51  H7  UNL     1       5.334   1.794  -2.839  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.593   1.019   0.510  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.507   2.289  -0.691  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.917  -1.862  -0.583  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.174  -1.707   0.193  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.719  -2.070   1.636  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.121  -1.406   1.073  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.889   0.016   3.433  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.061  -2.008  -1.028  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.352  -0.800  -2.141  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.954  -0.198  -1.847  1.00  0.00           H  
HETATM   62  H18 UNL     1      -7.320   0.194   1.192  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.688   1.402  -0.117  1.00  0.00           H  
HETATM   64  H20 UNL     1     -10.050   2.569   1.836  1.00  0.00           H  
HETATM   65  H21 UNL     1     -11.866   0.899  -0.041  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.853  -1.941   0.595  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.290  -2.056  -2.190  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.518  -2.064   0.633  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.971  -2.877  -2.091  1.00  0.00           H  
CONECT    1    2    2   45
CONECT    2    3   31
CONECT    3    4   28   28
CONECT    4    5    5
CONECT    5    6   46
CONECT    6    7   28
CONECT    7    8   26   47
CONECT    8    9
CONECT    9   10   24   48
CONECT   10   11   49   50
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   51
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   52
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   57
CONECT   27   58
CONECT   28   29
CONECT   29   30   30
CONECT   30   31   59
CONECT   31   32
CONECT   32   33   43   60
CONECT   33   34
CONECT   34   35   41   61
CONECT   35   36   62   63
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39   64
CONECT   40   65
CONECT   41   42   43   66
CONECT   42   67
CONECT   43   44   68
CONECT   44   69
END

HMDB0003665
     RDKit          3D
Phosphoribosyl-ATP
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.0621    1.6710    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    0.9342    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.3806    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    2.5231    1.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    2.3909    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.1930    1.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.7180    1.2639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4081    0.8435    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.3253    0.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6677    0.2752   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.5169   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.4502   -2.7220 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2582   -1.4125   -3.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    1.0900   -3.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.9761   -2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    0.2814   -1.5576 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4760    1.6378   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161    0.1460    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    0.1927   -2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.1039   -1.1780 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.0872   -0.1943   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    1.5481   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069   -1.1893   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0165    1.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0262   -1.5013    2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.7261    1.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7840   -0.8679    2.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5715    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.6125   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.0312   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.2792   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.6945   -1.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656    0.2466   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096   -0.3199   -0.8067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6111    0.3221    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8574   -0.2790   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9419    0.4731    1.0535 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7457   -0.1926    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    2.1076    1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5443    0.2203    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -1.7655   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0291   -2.5660   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9532   -0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6319   -3.0856   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    2.6016    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.1468    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.2889    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.0132    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -0.1325   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3244   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    1.7940   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    1.0187    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.2891   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -1.8623   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.7074    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -2.0705    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.4062    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.0164    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0079   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -0.8004   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545   -0.1979   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    0.1940    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884    1.4023   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0497    2.5694    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8663    0.8991   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8527   -1.9412    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -2.0563   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -2.0639    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -2.8771   -2.0905 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 34 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 31  2  1  0
 43 32  1  0
 28  3  2  0
 26  7  1  0
  1 45  1  0
  5 46  1  0
  7 47  1  1
  9 48  1  1
 10 49  1  0
 10 50  1  0
 14 51  1  0
 18 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  6
 27 58  1  0
 30 59  1  0
 32 60  1  6
 34 61  1  6
 35 62  1  0
 35 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  1
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  END

Synonyms

Value	Source
1-(5-Phospho-D-ribosyl)-ATP	ChEBI
N1-(5-Phospho-D-ribosyl)-ATP	ChEBI
Phosphoribosyl-ATP	ChEBI
1-(5-Phospho-beta-D-ribosyl)-ATP	Kegg
1-(5-Phospho-b-D-ribosyl)-ATP	Generator
1-(5-Phospho-β-D-ribosyl)-ATP	Generator
Phosphoribosyladenosine triphosphate	MeSH
Phosphoribosyl ATP	MeSH
1-(5-Phosphoribosyl)-ATP	ChEBI
1-(5-O-Phosphono-beta-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)	HMDB
1-(5-O-Phosphono-β-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)	HMDB
1-(5-O-Phosphono-β-D-ribofuranosyl)adenosine 5’-(tetrahydrogen triphosphate)	HMDB
N-1-(5-Phosphoribosyl)adenosine 5'-triphosphate	HMDB
N-1-(5-Phosphoribosyl)adenosine 5’-triphosphate	HMDB

Molecular Formula

C₁₅H₂₅N₅O₂₀P₄

Average Mass

719.2755

Monoisotopic Mass

719.004334313

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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(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/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChI Key

RKNHJBVBFHDXGR-KEOHHSTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
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
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Azole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Alcohol
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-(5-phospho-D-ribosyl)-ATP (CHEBI:73200 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.92 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-5.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	0.53	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	383.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.29 m³·mol⁻¹	ChemAxon
Polarizability	56.37 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192270	Ribose-phosphate pyrophosphokinase 1	Unknown	P60891	Homo_sapiens
MMDBp0192274	Ribose-phosphate pyrophosphokinase 2	Unknown	P11908	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	13	Human feces	Unknown
Bacteria	Firmicutes	329	Human feces; Human pleural fluid plaque; Pig ; Human ; Catfish ; Cattle	Metabolic reconstruction
Bacteria	Proteobacteria	457	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; River trout ; Turkey ; Sheep ; Chicken ; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	151	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	87	Human feces; Human appendix biopsy; Human	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5	Human feces; Cattle ; Human	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Cyanobacteria	31	Human
Bacteria	Aquificae	2
Archaea/Archaea	Euryarchaeota	29	Human feces; Cattle ; Human	Metabolic reconstruction
Bacteria	Spirochaetes	7	Pig ; Human
Bacteria	Chlorobi	8
Bacteria	Deinococcus-Thermus	5
Bacteria/NULL	Proteobacteria	4	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; River trout ; Turkey ; Sheep ; Chicken ; Cattle	Metabolic reconstruction
Bacteria	Dictyoglomi	2
Bacteria	Gemmatimonadetes	1
Archaea/Archaea	Crenarchaeota	15	Human feces	Metabolic reconstruction
Bacteria	Acidobacteria	2
Bacteria	Thermotogae	5
Bacteria	nah	1
Bacteria	Nitrospirae	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28639232

KEGG Compound ID

C02739

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11050836

PDB ID

Not Available

ChEBI ID

73200

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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)-ATP (MMDBc0047846)

MOL for #<Metabolite:0x0000560be1b561f0>

3D MOL for #<Metabolite:0x0000560be1b561f0>

3D SDF for #<Metabolite:0x0000560be1b561f0>

3D-SDF for #<Metabolite:0x0000560be1b561f0>

PDB for #<Metabolite:0x0000560be1b561f0>

3D PDB for #<Metabolite:0x0000560be1b561f0>

SMILES for #<Metabolite:0x0000560be1b561f0>

INCHI for #<Metabolite:0x0000560be1b561f0>

Structure for #<Metabolite:0x0000560be1b561f0>

3D Structure for #<Metabolite:0x0000560be1b561f0>