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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:38 UTC

HMDB ID

HMDB0001178

Secondary Accession Numbers

HMDB01178

Metabolite Identification

Common Name

Adenosine diphosphate ribose

Description

Adenosine diphosphate ribose is a molecule formed into poly(ADP-ribose) or PAR chains by the enzyme poly ADP ribose polymerase or PARP. PARP is found in every cell nucleus. Its main role is to detect and signal single-strand DNA breaks (SSB) to the enzymatic machinery involved in the SSB repair. PARP activation is an immediate cellular response to metabolic, chemical, or radiation-induced DNA SSB damage. Once PARP detects a SSB, it binds to the DNA, and, after a structural change, begins the synthesis of a poly (ADP-ribose) chain (PAR) as a signal for the other DNA-repairing enzymes such as DNA ligase III (LigIII), DNA polymerase beta, and scaffolding proteins such as X-ray cross-complementing gene 1 (XRCC1). After repairing, the PAR chains are degraded via PAR glycohydrolase (PARG). ADP-ribose binds to and activates the TRPM2 ion channel. Adenosine diphosphate ribose is an intermediate in NAD metabolism. The enzyme NAD(P)+ nucleosidase [EC:3.2.2.6] catalyzes the production of this metabolite from nicotinamide adenine dinucleotide phosphate. This reaction is irreversible and occurs in the cytosol.

Structure

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


  Mrv0541 02231218582D          

 36 39  0  0  0  0            999 V2000
   26.9197  -19.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410  -19.7095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922  -19.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346  -20.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2307  -19.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2513  -20.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1325  -21.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9173  -21.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942  -20.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6501  -19.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -19.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4034  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4359  -19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6779  -18.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0041  -20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -22.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -23.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -22.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -23.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -24.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457  -20.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596  -20.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8300  -20.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0434  -21.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6857  -20.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5155  -19.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5060  -20.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -20.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7624  -19.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686  -23.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -23.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -23.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 30  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 32  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

HMDB0248028
     RDKit          3D
ADP-D-ribose
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.8677    0.7882    2.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -0.0507    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -1.3679    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9818   -2.2471    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.7381   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.4404   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.4556    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    1.7143    0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.5974   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.3552   -0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.2001   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.5691   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.1791   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.5627    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.6451    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.4250    0.4097 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7130    0.5492   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -1.8869   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.2443    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2326    0.6458 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3592   -1.2151    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.1318   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.7590    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3889    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.2500    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -1.3407    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.8301   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -1.7234   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.4043    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.0488    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.9785    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    1.6586    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.2981   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.5258   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.7312   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.0319   -3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9990    1.7841    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1385    0.3546    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -3.3036    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    2.4345   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.1191   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.5494   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.2547   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.9478    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.8472   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.5643   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -1.2991    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.2236    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -0.2144   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -0.5234   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592   -1.2291   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    1.0970   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.8915    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.6615   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    2.2882    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.3618   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.4515   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    1.4936   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.1649   -3.5396 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
 27 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
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END


  Mrv0541 02231218582D          

 36 39  0  0  0  0            999 V2000
   26.9197  -19.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410  -19.7095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922  -19.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346  -20.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2307  -19.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2513  -20.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1325  -21.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9173  -21.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942  -20.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6501  -19.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -19.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4034  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4359  -19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6779  -18.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0041  -20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -22.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -23.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -22.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -23.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -24.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457  -20.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596  -20.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8300  -20.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0434  -21.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6857  -20.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5155  -19.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5060  -20.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -20.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7624  -19.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686  -23.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -23.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -23.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 30  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 32  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001178

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1

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

> <INCHI_KEY>
SRNWOUGRCWSEMX-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74695058468576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.682939690657052

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027389204468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916

> <JCHEM_POLAR_SURFACE_AREA>
291.5199999999999

> <JCHEM_REFRACTIVITY>
111.12329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adp ribose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248028
     RDKit          3D
ADP-D-ribose
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.8677    0.7882    2.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -0.0507    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -1.3679    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9818   -2.2471    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.7381   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.4404   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.4556    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    1.7143    0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.5974   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.3552   -0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.2001   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.5691   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.1791   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.5627    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.6451    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.4250    0.4097 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7130    0.5492   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -1.8869   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.2443    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2326    0.6458 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3592   -1.2151    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.1318   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.7590    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3889    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.2500    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -1.3407    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.8301   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -1.7234   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.4043    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.0488    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.9785    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    1.6586    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.2981   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.5258   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.7312   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.0319   -3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9990    1.7841    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1385    0.3546    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -3.3036    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    2.4345   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.1191   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.5494   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.2547   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.9478    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.8472   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.5643   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -1.2991    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.2236    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -0.2144   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -0.5234   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592   -1.2291   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    1.0970   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.8915    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.6615   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    2.2882    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.3618   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.4515   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    1.4936   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.1649   -3.5396 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
 27 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
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      50.250 -37.065   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      52.903 -36.791   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      46.347 -39.783   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      44.412 -36.299   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.438 -39.006   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      58.297 -36.378   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      49.002 -37.968   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      56.247 -39.795   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.579 -40.151   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      54.309 -37.420   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      60.947 -37.093   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      51.497 -36.162   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      51.153 -38.313   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.347 -35.818   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      53.532 -35.385   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      52.274 -38.197   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      44.403 -41.720   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      44.403 -44.198   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      41.612 -41.419   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      40.278 -43.729   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      41.612 -46.039   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      44.885 -37.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.978 -39.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.349 -38.243   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.881 -40.256   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.597 -37.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      57.280 -38.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      56.962 -37.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.811 -38.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.440 -37.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      55.556 -36.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.945 -42.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.301 -42.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.945 -43.729   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.612 -44.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.278 -42.189   0.000  0.00  0.00           C+0
CONECT    1    7   12   13   14                                             
CONECT    2   10   12   15   16                                             
CONECT    3   24   25                                                       
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   28   30                                                       
CONECT    7    1   26                                                       
CONECT    8   27                                                            
CONECT    9   29                                                            
CONECT   10    2   31                                                       
CONECT   11   30                                                            
CONECT   12    1    2                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17   25   32   33                                                  
CONECT   18   33   34                                                       
CONECT   19   32   36                                                       
CONECT   20   35   36                                                       
CONECT   21   35                                                            
CONECT   22    4   23   24                                                  
CONECT   23    5   22   25                                                  
CONECT   24    3   22   26                                                  
CONECT   25    3   17   23                                                  
CONECT   26    7   24                                                       
CONECT   27    8   28   29                                                  
CONECT   28    6   27   31                                                  
CONECT   29    9   27   30                                                  
CONECT   30    6   11   29                                                  
CONECT   31   10   28                                                       
CONECT   32   17   19   34                                                  
CONECT   33   17   18                                                       
CONECT   34   18   32   35                                                  
CONECT   35   20   21   34                                                  
CONECT   36   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0248028
HETATM    1  N1  UNL     1      -8.868   0.788   2.621  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.329  -0.051   1.635  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.563  -1.368   1.523  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.982  -2.247   0.719  1.00  0.00           C  
HETATM    5  N3  UNL     1      -7.017  -1.738  -0.099  1.00  0.00           N  
HETATM    6  C3  UNL     1      -6.712  -0.440  -0.074  1.00  0.00           C  
HETATM    7  C4  UNL     1      -7.367   0.456   0.797  1.00  0.00           C  
HETATM    8  N4  UNL     1      -6.889   1.714   0.642  1.00  0.00           N  
HETATM    9  C5  UNL     1      -5.944   1.597  -0.293  1.00  0.00           C  
HETATM   10  N5  UNL     1      -5.806   0.355  -0.720  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.731  -0.200  -1.519  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.777  -0.569  -0.479  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.734   0.179  -0.655  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.667   0.563   0.322  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.988  -0.645   0.662  1.00  0.00           O  
HETATM   16  P1  UNL     1       0.592  -0.425   0.410  1.00  0.00           P  
HETATM   17  O3  UNL     1       0.713   0.549  -0.872  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.336  -1.887  -0.181  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.671   0.244   1.473  1.00  0.00           O  
HETATM   20  P2  UNL     1       3.150   0.233   0.646  1.00  0.00           P  
HETATM   21  O6  UNL     1       3.359  -1.215   0.173  1.00  0.00           O  
HETATM   22  O7  UNL     1       3.072   1.132  -0.814  1.00  0.00           O  
HETATM   23  O8  UNL     1       4.469   0.759   1.494  1.00  0.00           O  
HETATM   24  C9  UNL     1       5.316  -0.389   1.613  1.00  0.00           C  
HETATM   25  C10 UNL     1       6.309  -0.250   0.514  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.162  -1.341   0.366  1.00  0.00           O  
HETATM   27  C11 UNL     1       8.079  -0.830  -0.585  1.00  0.00           C  
HETATM   28  O10 UNL     1       9.105  -1.723  -0.790  1.00  0.00           O  
HETATM   29  C12 UNL     1       8.526   0.404   0.220  1.00  0.00           C  
HETATM   30  O11 UNL     1       9.093  -0.049   1.412  1.00  0.00           O  
HETATM   31  C13 UNL     1       7.129   0.979   0.568  1.00  0.00           C  
HETATM   32  O12 UNL     1       7.105   1.659   1.751  1.00  0.00           O  
HETATM   33  C14 UNL     1      -2.932   1.298  -1.674  1.00  0.00           C  
HETATM   34  O13 UNL     1      -3.062   2.526  -1.077  1.00  0.00           O  
HETATM   35  C15 UNL     1      -4.062   0.731  -2.443  1.00  0.00           C  
HETATM   36  O14 UNL     1      -3.428   0.032  -3.549  1.00  0.00           O  
HETATM   37  H1  UNL     1      -8.999   1.784   2.453  1.00  0.00           H  
HETATM   38  H2  UNL     1      -9.138   0.355   3.509  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.249  -3.304   0.728  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.389   2.435  -0.751  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.043  -1.119  -1.986  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.060  -0.549  -1.414  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.962   1.255  -0.069  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.168   0.948   1.272  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.270  -1.847  -1.192  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.962   0.564  -1.601  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.757  -1.299   1.577  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.817  -0.224   2.621  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.724  -0.214  -0.464  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.539  -0.523  -1.465  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.959  -1.229  -0.812  1.00  0.00           H  
HETATM   52  H16 UNL     1       9.123   1.097  -0.358  1.00  0.00           H  
HETATM   53  H17 UNL     1       8.603  -0.892   1.676  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.920   1.661  -0.310  1.00  0.00           H  
HETATM   55  H19 UNL     1       6.315   2.288   1.692  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.975   1.362  -2.283  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.188   2.452  -0.090  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.711   1.494  -2.929  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.439   0.165  -3.540  1.00  0.00           H  
CONECT    1    2   37   38
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   39
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   40
CONECT   10   11
CONECT   11   12   35   41
CONECT   12   13
CONECT   13   14   33   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   45
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   46
CONECT   23   24
CONECT   24   25   47   48
CONECT   25   26   31   49
CONECT   26   27
CONECT   27   28   29   50
CONECT   28   51
CONECT   29   30   31   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   58
CONECT   36   59
END

HMDB0248028
     RDKit          3D
ADP-D-ribose
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.8677    0.7882    2.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -0.0507    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -1.3679    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9818   -2.2471    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0172   -1.7381   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -0.4404   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    0.4556    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    1.7143    0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.5974   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.3552   -0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.2001   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.5691   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.1791   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.5627    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.6451    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.4250    0.4097 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7130    0.5492   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -1.8869   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.2443    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2326    0.6458 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3592   -1.2151    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.1318   -0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.7590    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.3889    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.2500    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -1.3407    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.8301   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -1.7234   -0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.4043    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.0488    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.9785    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    1.6586    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.2981   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.5258   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.7312   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.0319   -3.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9990    1.7841    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1385    0.3546    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494   -3.3036    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    2.4345   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.1191   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.5494   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    1.2547   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.9478    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.8472   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.5643   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -1.2991    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -0.2236    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -0.2144   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -0.5234   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592   -1.2291   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    1.0970   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.8915    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.6615   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    2.2882    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.3618   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.4515   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    1.4936   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.1649   -3.5396 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
 27 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
  7  2  1  0
 35 11  1  0
 10  6  1  0
 31 25  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Adenosine diphosphoric acid ribose	Generator
(Rib5)ppa	HMDB
5-(Adenosine 5'-pyrophosphoryl)-D-ribose	HMDB
a5'pp5RIb	HMDB
Adenosine 5'-diphosphoribose	HMDB
AdoPPRib	HMDB
ADP Ribose	HMDB
ADP-D-Ribose	HMDB
ADP-Rib	HMDB
ADP-Ribose	HMDB
ADPribose	HMDB
D-Ribofuranos-5-yl-ADP	HMDB
Ribose adenosine diphosphate	HMDB
[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl] hydrogen phosphate	HMDB
Diphosphate ribose, adenosine	HMDB
5'-Diphosphoribose, adenosine	HMDB
Adenosine diphosphoribose	HMDB
Diphosphoribose, adenosine	HMDB
Adenosine 5' diphosphoribose	HMDB
Ribose, ADP	HMDB
Ribose, adenosine diphosphate	HMDB

Chemical Formula

C₁₅H₂₃N₅O₁₄P₂

Average Molecular Weight

559.3157

Monoisotopic Molecular Weight

559.071673493

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

adp ribose

CAS Registry Number

20762-30-5

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0001178)
Prostate (HMDB: HMDB0001178)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0001178)

Source

Endogenous

Endogenous (HMDB: HMDB0001178)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Swine

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

Caprae

Domestic goat (FooDB: FOOD00529)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Azathioprine Action Pathway (HMDB: HMDB0001178)

Metabolic pathway

Purine Metabolism (HMDB: HMDB0001178)
Glutamate Metabolism (PathBank: SMP0000072)
Nicotinate and Nicotinamide Metabolism (PathBank: SMP0087334)

Disease pathway

2-Hydroxyglutric Aciduria (D and L Form) (PathBank: SMP0120438)
4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase Deficiency (PathBank: SMP0120445)
Adenosine Deaminase Deficiency (PathBank: SMP0120448)
Adenylosuccinate Lyase Deficiency (PathBank: SMP0120449)
AICA-Ribosiduria (PathBank: SMP0120452)
Gout or Kelley-Seegmiller Syndrome (PathBank: SMP0120489)
Homocarnosinosis (PathBank: SMP0120494)
Hyperinsulinism-Hyperammonemia Syndrome (PathBank: SMP0120496)
Xanthine Dehydrogenase Deficiency (Xanthinuria) (PathBank: SMP0120497)
Lesch-Nyhan Syndrome (LNS) (PathBank: SMP0120508)
Molybdenum Cofactor Deficiency (PathBank: SMP0120532)
Purine Nucleoside Phosphorylase Deficiency (PathBank: SMP0120536)
Xanthinuria Type I (PathBank: SMP0120577)
Xanthinuria Type II (PathBank: SMP0120578)
Adenine Phosphoribosyltransferase Deficiency (APRT) (PathBank: SMP0120600)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0120601)
Myoadenylate Deaminase Deficiency (PathBank: SMP0120602)
Succinic Semialdehyde Dehydrogenase Deficiency (PathBank: SMP0120631)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0000536)

Drug action pathway

Azathioprine Action Pathway (PathBank: SMP0000427)
Mercaptopurine Action Pathway (PathBank: SMP0000428)
Thioguanine Action Pathway (PathBank: SMP0000430)

Role

Biological role

Molecular messenger

Second messenger (HMDB: HMDB0001178)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	202.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000160
[M+H]+	Not Available	212.089	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000160

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.61 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-6.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	291.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	46.75 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
DarkChem	[M+H]+	221.822	31661259
DarkChem	[M-H]-	207.151	31661259
AllCCS	[M+H]+	214.816	32859911
AllCCS	[M-H]-	205.27	32859911
DeepCCS	[M+H]+	183.344	30932474
DeepCCS	[M-H]-	180.163	30932474
DeepCCS	[M-2H]-	214.521	30932474
DeepCCS	[M+Na]+	190.842	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine diphosphate ribose	NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1	4723.9	Standard polar	33892256
Adenosine diphosphate ribose	NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1	2992.0	Standard non polar	33892256
Adenosine diphosphate ribose	NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1	4834.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine diphosphate ribose,1TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O	4686.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #2	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4656.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	4658.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4656.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	4650.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #6	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC(O)C(O)C1O	4712.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #7	C[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4712.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O	4711.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O)C1O	4548.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #10	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4525.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #11	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4573.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #12	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4573.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4591.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #14	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(O)C1O	4520.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #15	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(O)C1O	4527.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	4580.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	4354.5	Standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #16	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	7861.6	Standard polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #17	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)OC(O)C1O	4580.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4593.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #19	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4549.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #2	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O)C1O	4555.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #20	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4584.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #21	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4583.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4600.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #23	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	4575.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #24	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4576.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4590.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #26	C[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4620.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O	4648.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4649.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #29	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O)[Si](C)(C)C	4682.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #3	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C)C1O	4542.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #4	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O[Si](C)(C)C	4556.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #5	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O	4599.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #6	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4599.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4621.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #8	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4518.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TMS,isomer #9	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4525.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4439.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4105.2	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	7528.4	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #10	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4460.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	4508.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #12	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4418.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #13	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C)C1O	4447.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #14	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4444.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4488.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #16	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O[Si](C)(C)C	4455.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #17	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4452.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4499.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4242.5	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	7496.4	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #19	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4500.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #2	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4410.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #2	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4095.6	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #2	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	7513.3	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4551.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #21	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4551.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #22	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C(O)C1O	4585.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #23	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4408.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #23	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4120.7	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #23	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	7533.7	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #24	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4391.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #25	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4419.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #26	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4419.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4466.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #28	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4399.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #29	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4426.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #29	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4230.1	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #29	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	7364.9	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #3	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4417.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #30	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4430.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #31	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4472.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #32	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4431.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #33	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4429.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4486.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #35	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4471.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4514.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4515.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #38	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4528.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #39	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C1O	4412.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #39	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C1O	4118.8	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #39	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C1O	7539.0	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #4	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O)C1O	4451.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #40	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(O)C1O	4425.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #40	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(O)C1O	4232.7	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #40	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(O)C1O	7379.2	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #41	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)OC(O)C1O	4424.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #42	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4467.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #43	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(O)C1O	4433.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #44	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)OC(O)C1O	4435.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #45	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4475.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #46	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)OC(O)C1O	4482.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #46	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)OC(O)C1O	4390.8	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #46	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)OC(O)C1O	7186.9	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4520.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #48	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4520.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #49	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)OC(O)C1O	4533.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #5	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4450.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #50	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4467.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #51	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4464.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #51	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4218.4	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #51	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	7381.5	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #52	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4516.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #53	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4490.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #54	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4533.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4532.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #56	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4546.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #57	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4483.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #58	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4527.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4527.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	4502.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #60	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4539.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #60	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4430.2	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #60	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	7439.1	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #61	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4581.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #61	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4559.3	Standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #61	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O	6975.1	Standard polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #62	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC(O)C(O)C1O	4605.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #63	C[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4607.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #7	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4418.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #8	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4424.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,3TMS,isomer #9	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O)C1O	4458.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #1	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4312.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #10	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4328.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #11	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4328.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4397.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #13	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4360.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #13	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4250.0	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #13	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	6842.4	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4440.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	4439.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #16	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O)C1O	4444.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #17	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4314.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #18	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4326.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #19	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4328.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #2	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4325.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4388.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #21	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4336.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #22	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4339.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #23	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4402.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #24	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4372.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #25	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4443.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #26	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	4445.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #27	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C(O)C1O	4451.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #28	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4338.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #29	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4335.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #3	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4352.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #30	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4413.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #31	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4353.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4425.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #33	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4423.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #34	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C)C1O	4431.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #35	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4365.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4437.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4285.5	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #36	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	6860.3	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4436.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	4284.4	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	6860.3	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #38	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C(O)C1O[Si](C)(C)C	4449.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4485.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #4	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4355.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #4	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4124.5	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #4	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	7022.1	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #40	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C(O)C1O	4496.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #41	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C(O)C1O	4496.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #42	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4305.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #43	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4322.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #44	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4327.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #44	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4145.4	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #44	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	7029.4	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #45	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4400.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #46	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4307.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #47	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4306.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #48	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4381.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #49	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C1O	4329.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4432.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #50	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4404.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4406.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4312.7	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	6888.5	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #52	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)C1O	4402.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #53	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4318.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #54	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4315.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4387.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #56	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4341.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #56	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	4260.2	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #56	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C1O	6839.4	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4408.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #58	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4413.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #59	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)C1O	4410.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #6	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4310.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #60	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O[Si](C)(C)C	4342.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #61	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4424.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #62	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4421.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #63	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C	4429.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #64	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O)C1O	4451.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #65	C[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)C1O	4450.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #66	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4450.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #66	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	4486.2	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #66	C[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)C1O	6767.6	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #67	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C1O	4329.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #68	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)OC(O)C1O	4331.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #69	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4404.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #7	C[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4318.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #70	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)OC(O)C1O	4338.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #71	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4410.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #72	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4411.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #73	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(O)C1O	4403.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #74	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)OC(O)C1O	4351.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #75	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4415.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #75	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4304.1	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #75	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6850.9	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #76	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4418.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #77	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(O)C1O	4411.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #78	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4458.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #79	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)OC(O)C1O	4454.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #8	C[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4315.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #80	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)O[Si](C)(C)C)OC(O)C1O	4452.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #81	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4387.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #81	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4249.2	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #81	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	6851.4	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #82	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4457.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #83	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4454.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #83	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4296.2	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #83	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6841.5	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #84	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4459.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #85	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4476.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #86	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4478.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #87	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4473.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #87	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4460.4	Standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #87	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	6742.1	Standard polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #88	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4470.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #89	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4471.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4383.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #90	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4469.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,4TMS,isomer #91	C[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)O[Si](C)(C)C	4526.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O	4922.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4900.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	4902.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O	4899.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	4896.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)OP(=O)(O)OCC1OC(O)C(O)C1O	4920.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O	4921.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O	4920.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5017.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4985.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C1O	4995.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C1O	4995.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5006.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)OC(O)C1O	4989.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)OC(O)C1O	4991.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)OC(O)C1O	5002.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)OC(O)C1O	5003.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5008.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5013.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5019.8	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC(N2C=NC3=C(N)N=CN=C32)C1O	5012.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	5010.3	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5016.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)OC1N1C=NC2=C(N)N=CN=C21	5007.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	5007.4	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5014.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(O)C(O)C1O)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	5028.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O	5040.6	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(OCC2OC(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C(O)C1O	5041.1	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O)[Si](C)(C)C(C)(C)C	5028.9	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5011.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5018.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)C(O)C1O	5018.5	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC(COP(=O)(O)OP(=O)(OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O)O[Si](C)(C)C(C)(C)C)C(O)C1O	5018.2	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	5028.7	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4992.0	Semi standard non polar	33892256
Adenosine diphosphate ribose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=NC4=C(N)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4994.5	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 - Adenosine diphosphate ribose GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r5-1196680000-fb6c20cc4fb54b50028e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (1 TMS) - 70eV, Positive	splash10-01r5-2115904000-4597a65923641317c791	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS ("Adenosine diphosphate ribose,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine diphosphate ribose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Adenosine diphosphate ribose 10V, Negative-QTOF	splash10-0a59-1701390000-e958d4521e35989750e1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 20V, Negative-QTOF	splash10-001i-1910100000-a653cbe7cba6b5fab234	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 40V, Negative-QTOF	splash10-0a7i-3900000000-c8a10ccf06e1cb8b548a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 10V, Negative-QTOF	splash10-0a4i-0000290000-f9ecd49245b2df56a8de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 20V, Negative-QTOF	splash10-0ar0-1221970000-04d99933f777218ddd3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 40V, Negative-QTOF	splash10-0a6v-5932310000-f0d589f4eccb4121906e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 10V, Positive-QTOF	splash10-000i-0910130000-b9073b1bbcee0d4c7c6e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 20V, Positive-QTOF	splash10-000i-0910000000-4407a7719b31b18bb57b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 40V, Positive-QTOF	splash10-000i-1900000000-9d6c2b567f9da9d1d1ce	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 10V, Positive-QTOF	splash10-03di-0000090000-36723dbc3777092ad5f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 20V, Positive-QTOF	splash10-0faa-2853950000-c2c9d5c0b802214dc6cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine diphosphate ribose 40V, Positive-QTOF	splash10-000i-2921100000-97be795a8dc0bb3af64e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Placenta
Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

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

FDB022468

KNApSAcK ID

Not Available

Chemspider ID

187

KEGG Compound ID

C00301

BioCyc ID

Not Available

BiGG ID

34547

Wikipedia Link

Adenosine diphosphate ribose

METLIN ID

6059

PubChem Compound

192

PDB ID

Not Available

ChEBI ID

16960

Food Biomarker Ontology

Not Available

VMH ID

ADPRIB

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hardie WD, Wright PE, Bernard GR: Effects of intravenous amphotericin B infusion on hemodynamics and airway mechanics in awake sheep. Chest. 1991 Feb;99(2):457-62. [PubMed:1989809 ]
Garcia-Szabo R, Kern DF, Malik AB: Pulmonary vascular response to thrombin: effects of thromboxane synthetase inhibition with OKY-046 and OKY-1581. Prostaglandins. 1984 Dec;28(6):851-66. [PubMed:6543018 ]
Vela-Navarrete R, Escribano-Burgos M, Farre AL, Garcia-Cardoso J, Manzarbeitia F, Carrasco C: Serenoa repens treatment modifies bax/bcl-2 index expression and caspase-3 activity in prostatic tissue from patients with benign prostatic hyperplasia. J Urol. 2005 Feb;173(2):507-10. [PubMed:15643230 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. ADP-sugar pyrophosphatase

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes with similar activities ADP-ribose ADP-mannose, ADP-glucose, 8-oxo-GDP and 8-oxo-dGDP. Can also hydrolyze other nucleotide sugars with low activity.
Gene Name:: NUDT5
Uniprot ID:: Q9UKK9
Molecular weight:: 24327.41

Reactions

Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details
Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details

Enzyme Details

2. ADP-ribose pyrophosphatase, mitochondrial

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes ADP-ribose (ADPR) to AMP and ribose 5'-phosphate.
Gene Name:: NUDT9
Uniprot ID:: Q9BW91
Molecular weight:: 35448.725

Reactions

Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details
Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details

Enzyme Details

3. 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

Reactions

NAD + Water → Adenosine diphosphate ribose + Niacinamide	details

Enzyme Details

4. 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

Reactions

NAD + Water → Adenosine diphosphate ribose + Niacinamide	details

Enzyme Details

5. Transient receptor potential cation channel subfamily M member 2

General function:: Involved in ion channel activity
Specific function:: Nonselective, voltage-independent cation channel mediating sodium and calcium ion influx in response to oxidative stress. Extracellular calcium passes through the channel and acts from the intracellular side as a positive regulator in channel activation. Activated by ADP-ribose, nicotinamide adenine dinucleotide (NAD(+)), reactive nitrogen species and arachidonic acid. Inactivated by intracellular ATP. Confers susceptibility to cell death following oxidative stress. Isoform 2 does not seem to be regulated by ADPR. Has ADP-ribose pyrophosphatase activity.
Gene Name:: TRPM2
Uniprot ID:: O94759
Molecular weight:: 171224.9

Reactions

Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details

Enzyme Details

6. [Protein ADP-ribosylarginine] hydrolase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the reverse reaction of mono-ADP-ribosylation.
Gene Name:: ADPRH
Uniprot ID:: P54922
Molecular weight:: 39506.34

Reactions

Protein-N(omega)-(ADP-D-ribosyl)-L-arginine + Water → Adenosine diphosphate ribose + protein-L-arginine	details
ADP-Ribosyl-L-arginine + Water → Adenosine diphosphate ribose + L-Arginine	details

Enzyme Details

7. Manganese-dependent ADP-ribose/CDP-alcohol diphosphatase

General function:: Not Available
Specific function:: Hydrolyzes ADP-ribose, IDP-ribose, CDP-glycerol, CDP-choline and CDP-ethanolamine, but not other non-reducing ADP-sugars or CDP-glucose. May be involved in immune cell signaling as suggested by the second-messenger role of ADP-ribose, which activates TRPM2 as a mediator of oxidative/nitrosative stress (By similarity).
Gene Name:: ADPRM
Uniprot ID:: Q3LIE5
Molecular weight:: 39529.105

Reactions

Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details
Adenosine diphosphate ribose + Water → Adenosine monophosphate + D-Ribose 5-phosphate	details

Showing metabocard for Adenosine diphosphate ribose (HMDB0001178)

MOL for HMDB0001178 (Adenosine diphosphate ribose)

3D MOL for HMDB0001178 (Adenosine diphosphate ribose)

3D SDF for HMDB0001178 (Adenosine diphosphate ribose)

3D-SDF for HMDB0001178 (Adenosine diphosphate ribose)

PDB for HMDB0001178 (Adenosine diphosphate ribose)

3D PDB for HMDB0001178 (Adenosine diphosphate ribose)

SMILES for HMDB0001178 (Adenosine diphosphate ribose)

INCHI for HMDB0001178 (Adenosine diphosphate ribose)

Structure for HMDB0001178 (Adenosine diphosphate ribose)

3D Structure for HMDB0001178 (Adenosine diphosphate ribose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

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