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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 00:56:17 UTC

Update Date

2021-09-14 14:57:49 UTC

HMDB ID

HMDB0006336

Secondary Accession Numbers

HMDB06336

Metabolite Identification

Common Name

ADP-ribose 2'-phosphate

Description

ADP-ribose 2'-phosphate belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. ADP-ribose 2'-phosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ADP-ribose 2'-phosphate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on ADP-ribose 2'-phosphate.

Structure

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


  Mrv1652304202019342D          

 40 43  0  0  0  0            999 V2000
    1.7855    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    2.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0938    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.0365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.0365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7654    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5534    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9353    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7284   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3784   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5760    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  2  0  0  0  0
  9  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  6  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 11  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  1  0  0  0
 13 36  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 24  1  0  0  0  0
 24 26  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 32 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 34 32  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 35  1  6  0  0  0
 36 39  1  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 26  1  1  0  0  0
M  END

HMDB0006336
     RDKit          3D
ADP-ribose 2'-phosphate
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.6988    3.8691    1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859    2.7807    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389    2.8925   -0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430    1.8979   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    0.7819   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    0.6695    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    1.6639    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.2509    2.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    0.0420    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.2915    1.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -1.5091    1.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8897   -1.2742    1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4449    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1201   -0.2407    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.5638   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.3636   -1.2886 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8387   -0.9525   -2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.6617   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.9649   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.3723   -0.4381 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8439    0.1395    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -1.1358   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    1.2780   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5157    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3920    2.0632   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.4548    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6795    1.4907   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    2.8028   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -0.0141    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445   -0.8170    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.1521    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8026    0.2640    2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.2941   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3204   -3.6091    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.6811   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -2.5556   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -2.1346   -2.6726 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2927   -3.3636   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -1.8713   -2.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.8765   -3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    4.7515    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4287    3.8830    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    1.9866   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -0.5281    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -2.3612    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -2.1151    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.6810    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.0820    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.4898   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -1.8926   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.0396    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.7199    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754    0.7561   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    1.3089   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.1806   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -0.4253   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -1.7525    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -0.6349    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.1734    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -2.1115   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -3.6910    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.7081   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -2.3893   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    0.0088   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  1
 13 46  1  1
 14 47  1  0
 14 48  1  0
 18 49  1  0
 22 50  1  0
 24 51  1  1
 26 52  1  1
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  6
 34 61  1  0
 35 62  1  6
 39 63  1  0
 40 64  1  0
M  END


  Mrv1652304202019342D          

 40 43  0  0  0  0            999 V2000
    1.7855    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    2.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0938    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.0365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.0365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7654    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5534    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9353    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7284   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -0.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3784   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.5760    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  2  0  0  0  0
  9  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  6  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 11  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  1  0  0  0
 13 36  1  6  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 24  1  0  0  0  0
 24 26  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 32 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 34 32  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 35  1  6  0  0  0
 36 39  1  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006336

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

> <INCHI_KEY>
OCOLIMYIUOUURJ-ZQSHOCFMSA-N

> <FORMULA>
C15H24N5O17P3

> <MOLECULAR_WEIGHT>
639.2956

> <EXACT_MASS>
639.038003903

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33523479899604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-6.603915203932898

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7655534743465608

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.646819020023043

> <JCHEM_PKA_STRONGEST_BASIC>
3.9861969638247627

> <JCHEM_POLAR_SURFACE_AREA>
338.05

> <JCHEM_REFRACTIVITY>
121.9962

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp-ribose 2'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006336
     RDKit          3D
ADP-ribose 2'-phosphate
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.6988    3.8691    1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859    2.7807    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389    2.8925   -0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430    1.8979   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    0.7819   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    0.6695    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    1.6639    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.2509    2.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    0.0420    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.2915    1.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -1.5091    1.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8897   -1.2742    1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4449    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1201   -0.2407    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.5638   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.3636   -1.2886 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8387   -0.9525   -2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.6617   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.9649   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.3723   -0.4381 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8439    0.1395    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -1.1358   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    1.2780   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5157    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3920    2.0632   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.4548    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6795    1.4907   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    2.8028   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -0.0141    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445   -0.8170    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.1521    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8026    0.2640    2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.2941   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3204   -3.6091    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.6811   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -2.5556   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -2.1346   -2.6726 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2927   -3.3636   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -1.8713   -2.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.8765   -3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    4.7515    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4287    3.8830    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    1.9866   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -0.5281    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -2.3612    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -2.1151    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.6810    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.0820    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.4898   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -1.8926   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.0396    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.7199    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754    0.7561   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    1.3089   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.1806   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -0.4253   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -1.7525    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -0.6349    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.1734    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -2.1115   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -3.6910    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.7081   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -2.3893   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    0.0088   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  1
 13 46  1  1
 14 47  1  0
 14 48  1  0
 18 49  1  0
 22 50  1  0
 24 51  1  1
 26 52  1  1
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  6
 34 61  1  0
 35 62  1  6
 39 63  1  0
 40 64  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0       3.333   4.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.000   4.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.000   5.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.370   5.133   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.333   5.903   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.667   3.593   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.465   6.379   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       7.465   3.887   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.667   6.673   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.667   8.213   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.021   1.396   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.775   2.302   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.545  -0.068   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.005  -0.068   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.235  -1.402   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.529   1.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.295   2.196   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.107   1.715   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.973   1.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.567   3.255   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       0.567   1.715   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       0.567   0.175   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.513   3.255   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -2.513   1.715   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -2.513   0.175   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.053   1.715   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.387   0.945   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.633   1.851   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.879   0.945   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.213   1.715   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.546   0.945   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.863  -0.519   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.093  -1.853   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.403  -0.519   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.173  -1.853   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.315  -1.402   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.775  -2.942   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.855  -2.942   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0       7.315  -2.942   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0       7.315  -4.482   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    6    8    3                                                  
CONECT    3    9    2    7                                                  
CONECT    4    7    8                                                       
CONECT    5    9    1                                                       
CONECT    6    1    2                                                       
CONECT    7    3    4                                                       
CONECT    8    2    4   11                                                  
CONECT    9    5    3   10                                                  
CONECT   10    9                                                            
CONECT   11   12   13    8                                                  
CONECT   12   16   11                                                       
CONECT   13   14   11   36                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   12   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19   21   24                                                       
CONECT   20   21                                                            
CONECT   21   18   19   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   19   26   23   25                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   32   28   26                                                  
CONECT   28   27   29                                                       
CONECT   29   28   34   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   27   34   33                                                  
CONECT   33   32                                                            
CONECT   34   29   32   35                                                  
CONECT   35   34                                                            
CONECT   36   13   39                                                       
CONECT   37   39                                                            
CONECT   38   39                                                            
CONECT   39   36   37   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0006336
HETATM    1  N1  UNL     1      -6.699   3.869   1.550  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.286   2.781   0.716  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.239   2.893  -0.639  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.743   1.898  -1.361  1.00  0.00           C  
HETATM    5  N3  UNL     1      -5.289   0.782  -0.757  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.322   0.669   0.549  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.821   1.664   1.313  1.00  0.00           C  
HETATM    8  N4  UNL     1      -5.689   1.251   2.624  1.00  0.00           N  
HETATM    9  C5  UNL     1      -5.137   0.042   2.615  1.00  0.00           C  
HETATM   10  N5  UNL     1      -4.909  -0.291   1.345  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.113  -1.509   1.084  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.890  -1.274   1.849  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.915  -1.445   1.020  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.120  -0.241   0.563  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.844  -0.564  -0.811  1.00  0.00           O  
HETATM   16  P1  UNL     1       0.684  -0.364  -1.289  1.00  0.00           P  
HETATM   17  O3  UNL     1       0.839  -0.953  -2.707  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.454  -1.662  -0.272  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.600   0.965  -1.056  1.00  0.00           O  
HETATM   20  P2  UNL     1       3.108   0.372  -0.438  1.00  0.00           P  
HETATM   21  O6  UNL     1       2.844   0.140   1.018  1.00  0.00           O  
HETATM   22  O7  UNL     1       3.305  -1.136  -1.256  1.00  0.00           O  
HETATM   23  O8  UNL     1       4.406   1.278  -0.826  1.00  0.00           O  
HETATM   24  C9  UNL     1       5.276   1.516   0.247  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.392   2.063  -0.245  1.00  0.00           O  
HETATM   26  C10 UNL     1       7.535   1.455   0.280  1.00  0.00           C  
HETATM   27  C11 UNL     1       8.679   1.491  -0.722  1.00  0.00           C  
HETATM   28  O10 UNL     1       8.866   2.803  -1.180  1.00  0.00           O  
HETATM   29  C12 UNL     1       7.054  -0.014   0.283  1.00  0.00           C  
HETATM   30  O11 UNL     1       7.844  -0.817   1.091  1.00  0.00           O  
HETATM   31  C13 UNL     1       5.676   0.152   0.847  1.00  0.00           C  
HETATM   32  O12 UNL     1       5.803   0.264   2.222  1.00  0.00           O  
HETATM   33  C14 UNL     1      -2.290  -2.294  -0.185  1.00  0.00           C  
HETATM   34  O13 UNL     1      -2.320  -3.609   0.202  1.00  0.00           O  
HETATM   35  C15 UNL     1      -3.709  -1.681  -0.370  1.00  0.00           C  
HETATM   36  O14 UNL     1      -4.451  -2.556  -1.080  1.00  0.00           O  
HETATM   37  P3  UNL     1      -4.663  -2.135  -2.673  1.00  0.00           P  
HETATM   38  O15 UNL     1      -4.293  -3.364  -3.521  1.00  0.00           O  
HETATM   39  O16 UNL     1      -6.340  -1.871  -2.906  1.00  0.00           O  
HETATM   40  O17 UNL     1      -3.712  -0.876  -3.197  1.00  0.00           O  
HETATM   41  H1  UNL     1      -6.116   4.751   1.370  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.429   3.883   2.247  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.681   1.987  -2.469  1.00  0.00           H  
HETATM   44  H4  UNL     1      -4.982  -0.528   3.520  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.574  -2.361   1.488  1.00  0.00           H  
HETATM   46  H6  UNL     1      -1.077  -2.115   1.597  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.751   0.681   0.524  1.00  0.00           H  
HETATM   48  H8  UNL     1      -0.183  -0.082   1.051  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.992  -2.490  -0.622  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.473  -1.893  -0.685  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.793   2.040   1.082  1.00  0.00           H  
HETATM   52  H12 UNL     1       7.793   1.720   1.288  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.675   0.756  -1.486  1.00  0.00           H  
HETATM   54  H14 UNL     1       9.612   1.309  -0.072  1.00  0.00           H  
HETATM   55  H15 UNL     1       7.927   3.181  -1.284  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.025  -0.425  -0.755  1.00  0.00           H  
HETATM   57  H17 UNL     1       7.507  -1.753   0.939  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.991  -0.635   0.533  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.610   1.173   2.558  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.707  -2.111  -1.077  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.260  -3.691   1.187  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.465  -0.708  -0.869  1.00  0.00           H  
HETATM   63  H23 UNL     1      -6.834  -2.389  -2.181  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.909   0.009  -2.918  1.00  0.00           H  
CONECT    1    2   41   42
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   43
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   44
CONECT   10   11
CONECT   11   12   35   45
CONECT   12   13
CONECT   13   14   33   46
CONECT   14   15   47   48
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   50
CONECT   23   24
CONECT   24   25   31   51
CONECT   25   26
CONECT   26   27   29   52
CONECT   27   28   53   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   35   60
CONECT   34   61
CONECT   35   36   62
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39   63
CONECT   40   64
END

HMDB0006336
     RDKit          3D
ADP-ribose 2'-phosphate
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.6988    3.8691    1.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859    2.7807    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389    2.8925   -0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430    1.8979   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    0.7819   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    0.6695    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    1.6639    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.2509    2.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    0.0420    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.2915    1.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -1.5091    1.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8897   -1.2742    1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.4449    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1201   -0.2407    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.5638   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.3636   -1.2886 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8387   -0.9525   -2.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.6617   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.9649   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.3723   -0.4381 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8439    0.1395    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -1.1358   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    1.2780   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5157    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3920    2.0632   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    1.4548    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6795    1.4907   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    2.8028   -1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -0.0141    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445   -0.8170    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.1521    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8026    0.2640    2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.2941   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3204   -3.6091    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.6811   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -2.5556   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -2.1346   -2.6726 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2927   -3.3636   -3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -1.8713   -2.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.8765   -3.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    4.7515    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4287    3.8830    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    1.9866   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -0.5281    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -2.3612    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -2.1151    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.6810    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.0820    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.4898   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -1.8926   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.0396    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.7199    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754    0.7561   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    1.3089   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.1806   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -0.4253   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -1.7525    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -0.6349    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.1734    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -2.1115   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -3.6910    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.7081   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -2.3893   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    0.0088   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  9 44  1  0
 11 45  1  1
 13 46  1  1
 14 47  1  0
 14 48  1  0
 18 49  1  0
 22 50  1  0
 24 51  1  1
 26 52  1  1
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  6
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  6
 34 61  1  0
 35 62  1  6
 39 63  1  0
 40 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
ADP-Ribose 2'-phosphoric acid	Generator
2'-Phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]	HMDB
ADP-D-Ribose 2'-phosphate	HMDB
ADPribose 2'-phosphate	HMDB
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonate	HMDB
Adenosine 2'-phosphate 5'-diphosphate ribose	HMDB
Adenosine 2’-phosphate 5’-diphosphate ribose	HMDB

Chemical Formula

C₁₅H₂₄N₅O₁₇P₃

Average Molecular Weight

639.2956

Monoisotopic Molecular Weight

639.038003903

IUPAC Name

{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

adp-ribose 2'-phosphate

CAS Registry Number

4197-14-2

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

InChI Key

OCOLIMYIUOUURJ-ZQSHOCFMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside 2',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Primary amine
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0006336)
Extracellular (HMDB: HMDB0006336)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.97 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-6.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.65	ChemAxon
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	338.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122 m³·mol⁻¹	ChemAxon
Polarizability	51.34 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]+	191.982	30932474
DeepCCS	[M-H]-	190.315	30932474
DeepCCS	[M-2H]-	224.349	30932474
DeepCCS	[M+Na]+	198.125	30932474
AllCCS	[M+H]+	222.9	32859911
AllCCS	[M+H-H2O]+	222.0	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	214.6	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ADP-ribose 2'-phosphate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O	5011.0	Standard polar	33892256
ADP-ribose 2'-phosphate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O	3279.0	Standard non polar	33892256
ADP-ribose 2'-phosphate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O	5188.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ADP-ribose 2'-phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O	4827.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H]1O	4801.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O	4820.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4824.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4896.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	4908.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4938.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4861.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H]1O	4659.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H]1O	4689.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@@H]1O	4680.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@@H]1O	4727.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4705.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4639.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O	4708.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4700.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O	4753.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4725.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4714.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@@H]1O	4633.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4723.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4765.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4738.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4826.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #24	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)OP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4782.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4799.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4831.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4807.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #28	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	4842.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4830.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O[Si](C)(C)C	4610.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #30	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C	4761.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O	4730.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	4720.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@@H]1O	4769.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4751.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4613.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4607.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4482.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@@H]1O	4567.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4585.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O[Si](C)(C)C	4507.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4498.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@@H]1O[Si](C)(C)C	4543.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4566.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	4593.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@@H]1O	4635.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4648.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	4626.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4456.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4641.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]2O)[C@H](O)[C@@H]1O	4637.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4670.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O	4603.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #24	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	4454.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4502.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #26	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	4492.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4537.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4573.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #29	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4502.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H]1O	4548.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #30	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	4491.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #31	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4542.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4577.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@@H]1O	4554.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)[C@@H]1O	4596.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #35	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4612.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)[C@@H]1O	4586.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	4607.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #38	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]2O)[C@@H]1O	4599.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4631.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	4539.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #40	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H]1O	4559.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #41	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4526.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #42	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4517.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #43	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4565.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #44	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4598.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #45	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4577.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #46	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O	4620.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4638.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #48	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4612.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #49	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4631.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H]1O	4582.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #50	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O	4624.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4659.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #52	C[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O	4581.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #53	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	4581.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4612.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4642.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #56	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4623.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4653.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #58	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4619.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	4670.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4610.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	4597.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #61	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	4672.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #62	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4670.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #63	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4719.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #64	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	4695.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #65	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4644.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #66	C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C	4681.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #67	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4728.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #68	C[Si](C)(C)OP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	4651.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #69	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4730.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4465.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #70	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4692.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O[Si](C)(C)C)[C@@H]1O	4532.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4524.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O	5044.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H]1O	5020.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O	5035.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5039.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5092.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	5104.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5138.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5071.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5026.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H]1O	5056.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5045.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@@H]1O	5090.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5028.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	5003.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O	5078.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	5069.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O	5111.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	5054.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5067.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5019.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	5080.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	5111.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	5053.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5159.2	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)OP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	5132.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5121.1	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5167.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	5132.6	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C(C)(C)C	5172.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	5158.3	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4985.9	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C(C)(C)C	5087.7	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@H](O)[C@@H]1O	5098.5	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5090.8	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]2O)[C@H](O)[C@@H]1O	5137.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O	5072.4	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4981.0	Semi standard non polar	33892256
ADP-ribose 2'-phosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4977.5	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 - ADP-ribose 2'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9410032000-ca53d053b86bbfca77b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-ribose 2'-phosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - ADP-ribose 2'-phosphate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-006x-1900000000-e7f197c7f942b20c0d37	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - ADP-ribose 2'-phosphate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-006x-9000000000-48fc9e85d63ef85b3634	2018-05-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - ADP-ribose 2'-phosphate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0006-9000000000-1bbeba801e2897d3fd9c	2018-05-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 10V, Positive-QTOF	splash10-000i-1900741000-7e785f79246380214d07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 20V, Positive-QTOF	splash10-000i-0900000000-39d82948d0338999c0b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 40V, Positive-QTOF	splash10-000i-1910300000-49a0f3cc00068c56963d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 10V, Negative-QTOF	splash10-0019-6610139000-acfd723721923b661630	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 20V, Negative-QTOF	splash10-003r-4910000000-a7a48918162dacf77173	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 40V, Negative-QTOF	splash10-057l-4900000000-3c7c465eabca386cfa2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 10V, Positive-QTOF	splash10-0006-0100009000-7c2b31d453d14c688238	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 20V, Positive-QTOF	splash10-055u-2704859000-e9cde366f082659d7a9d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 40V, Positive-QTOF	splash10-000b-3926310000-42fc74b3207b0f8cc41f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 10V, Negative-QTOF	splash10-000i-0000009000-85c798df0dff69d9d61b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 20V, Negative-QTOF	splash10-004r-7300953000-7dc500ec58ffc5e1c7ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-ribose 2'-phosphate 40V, Negative-QTOF	splash10-056r-7900520000-cecd0b688c00f1f39ccf	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB112186

KNApSAcK ID

Not Available

Chemspider ID

388983

KEGG Compound ID

C03246

BioCyc ID

Not Available

BiGG ID

41491

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439957

PDB ID

Not Available

ChEBI ID

37463

Food Biomarker Ontology

Not Available

VMH ID

ADPRBP

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. ADP-ribosyl cyclase 2

General function:: Involved in NAD+ nucleosidase activity
Specific function:: Synthesizes cyclic ADP-ribose, a second messenger that elicits calcium release from intracellular stores. May be involved in pre-B-cell growth.
Gene Name:: BST1
Uniprot ID:: Q10588
Molecular weight:: 35723.545

Enzyme Details

2. ADP-ribosyl cyclase 1

General function:: Involved in NAD+ nucleosidase activity
Specific function:: Synthesizes cyclic ADP-ribose, a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
Gene Name:: CD38
Uniprot ID:: P28907
Molecular weight:: 34328.145

Enzyme Details

3. tRNA 2'-phosphotransferase 1

General function:: Involved in transferase activity, transferring phosphorus-containing groups
Specific function:: Catalyzes the last step of tRNA splicing, the transfer of the splice junction 2'-phosphate from ligated tRNA to NAD to produce ADP-ribose 1''-2'' cyclic phosphate (Probable).
Gene Name:: TRPT1
Uniprot ID:: Q86TN4
Molecular weight:: 27741.69

Showing metabocard for ADP-ribose 2'-phosphate (HMDB0006336)

MOL for HMDB0006336 (ADP-ribose 2'-phosphate)

3D MOL for HMDB0006336 (ADP-ribose 2'-phosphate)

3D SDF for HMDB0006336 (ADP-ribose 2'-phosphate)

3D-SDF for HMDB0006336 (ADP-ribose 2'-phosphate)

PDB for HMDB0006336 (ADP-ribose 2'-phosphate)

3D PDB for HMDB0006336 (ADP-ribose 2'-phosphate)

SMILES for HMDB0006336 (ADP-ribose 2'-phosphate)

INCHI for HMDB0006336 (ADP-ribose 2'-phosphate)

Structure for HMDB0006336 (ADP-ribose 2'-phosphate)

3D Structure for HMDB0006336 (ADP-ribose 2'-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes