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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 02:50:26 UTC

Update Date

2021-09-14 15:38:59 UTC

HMDB ID

HMDB0003665

Secondary Accession Numbers

HMDB03665

Metabolite Identification

Common Name

Phosphoribosyl-ATP

Description

Phosphoribosyl-ATP belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribonucleotides with a triphosphate group linked to the ribose moiety. Outside of the human body, phosphoribosyl-ATP has been detected, but not quantified in, several different foods, such as soybeans, cumins, cabbages, common thymes, and parsnips. This could make phosphoribosyl-ATP a potential biomarker for the consumption of these foods. Phosphoribosyl-ATP takes part in the histidine metabolism pathway. Specifically, phosphoribosyl-ATP is a substrate for phosphoribosyl pyrophosphate synthetase.

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>
HMDB0003665

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₁₅H₂₅N₅O₂₀P₄

Average Molecular Weight

719.2755

Monoisotopic Molecular Weight

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

1110-99-2

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 )

Ontology

Not Available

Ingestion (HMDB: HMDB0003665)

Source

Endogenous

Endogenous (HMDB: HMDB0003665)

Plant

Animal

Animal (HMDB: HMDB0003665)

Exogenous

Food

Food (HMDB: HMDB0003665)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Histidine Biosynthesis (PathBank: SMP0000830)
Secondary Metabolites: Histidine Biosynthesis (PathBank: SMP0001000)

Signaling pathway

Quorum Sensing (PathBank: SMP0000856)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-6.673	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.75 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.008	30932474
DeepCCS	[M-H]-	196.612	30932474
DeepCCS	[M-2H]-	230.16	30932474
DeepCCS	[M+Na]+	204.92	30932474
AllCCS	[M+H]+	225.6	32859911
AllCCS	[M+H-H2O]+	225.2	32859911
AllCCS	[M+NH4]+	226.0	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	229.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphoribosyl-ATP	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	5729.4	Standard polar	33892256
Phosphoribosyl-ATP	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	3404.8	Standard non polar	33892256
Phosphoribosyl-ATP	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	5935.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoribosyl-ATP GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 10V, Positive-QTOF	splash10-0kgk-0639633400-8a637a428b5b52386ec1	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 20V, Positive-QTOF	splash10-001i-1926510000-51b0cdd47bd6ac3d30f7	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 40V, Positive-QTOF	splash10-001j-0944210000-6cae910065f50d3d7235	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 10V, Negative-QTOF	splash10-05xs-9536052700-b9d829381a9a93c4146f	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 20V, Negative-QTOF	splash10-004i-9432110000-57279fb91eb207441ef9	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 40V, Negative-QTOF	splash10-004i-9000000000-9354c65bbfaba354ccc5	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 10V, Negative-QTOF	splash10-014i-2000001900-17558a34a3744613e327	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 20V, Negative-QTOF	splash10-004j-9302001200-27ca5ad84d7905e9c5bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 40V, Negative-QTOF	splash10-004i-9400001000-1ed08deb18029be21f14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 10V, Positive-QTOF	splash10-00di-0054017900-0c8f64faa8d20651ebe1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 20V, Positive-QTOF	splash10-0kmj-0342095500-b25b5a245e053ef45430	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoribosyl-ATP 40V, Positive-QTOF	splash10-0a4j-9004810000-1c289db117ff8f610db3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

PRBATP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Ribose-phosphate pyrophosphokinase 1

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the synthesis of phosphoribosylpyrophosphate (PRPP) that is essential for nucleotide synthesis.
Gene Name:: PRPS1
Uniprot ID:: P60891
Molecular weight:: 12324.195

Enzyme Details

2. Ribose-phosphate pyrophosphokinase 2

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the synthesis of phosphoribosylpyrophosphate (PRPP) that is essential for nucleotide synthesis.
Gene Name:: PRPS2
Uniprot ID:: P11908
Molecular weight:: 35054.06

Showing metabocard for Phosphoribosyl-ATP (HMDB0003665)

MOL for HMDB0003665 (Phosphoribosyl-ATP)

3D MOL for HMDB0003665 (Phosphoribosyl-ATP)

3D SDF for HMDB0003665 (Phosphoribosyl-ATP)

3D-SDF for HMDB0003665 (Phosphoribosyl-ATP)

PDB for HMDB0003665 (Phosphoribosyl-ATP)

3D PDB for HMDB0003665 (Phosphoribosyl-ATP)

SMILES for HMDB0003665 (Phosphoribosyl-ATP)

INCHI for HMDB0003665 (Phosphoribosyl-ATP)

Structure for HMDB0003665 (Phosphoribosyl-ATP)

3D Structure for HMDB0003665 (Phosphoribosyl-ATP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes