Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein 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 15:29:57 UTC

HMDB ID

HMDB0001260

Secondary Accession Numbers

HMDB01260

Metabolite Identification

Common Name

ADP-Ribosyl-L-arginine

Description

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

Structure

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


  Mrv0541 02231219012D          

 47 50  0  0  0  0            999 V2000
    8.7166  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077  -16.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0143   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3090   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -8.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313  -12.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848  -13.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9279   -6.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401   -7.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1825  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4633   -2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7196   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -6.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109   -6.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -16.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -15.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -17.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527   -5.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -15.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373  -13.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -5.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6342  -15.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -11.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -10.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032   -8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987  -14.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834   -9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843  -12.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771  -10.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307  -11.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  0  0  0  0
  7 12  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 17 41  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 38  2  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

HMDB0001260
     RDKit          3D
ADP-Ribosyl-L-arginine
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.2880   -2.6170    1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.7767    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.2581   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748   -1.5326   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461   -0.4854    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    0.8795   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8467    1.9071    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2392    1.6264    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5370    3.2533    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3744    3.7473    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4804    4.0316   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.4708    1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2919    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.0495    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.8232    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.1016   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.0119   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.8342   -1.7802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7554    1.8436   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.2082   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.6588   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.8198    0.0574 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3641   -0.2215    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.9330    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.1015   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.3118    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.9627    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.0128   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.6473    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.4438   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.0842   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    2.7291   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    2.5074   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    2.9326   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    3.7621   -1.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858    2.5289    0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7304    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.3162    1.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    1.6855    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -0.5289    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -1.2525    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -1.3792    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.9747    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -3.0392   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -3.4181   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -2.5599   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -2.2846   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6622   -2.2372    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -3.6063    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370   -2.5464    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174   -1.4752   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -0.5150    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140   -0.7086    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    0.9177   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107    1.0692    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885    1.8679    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5915    0.9720    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151    1.1066   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2896    3.5757   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.3812    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -0.4493   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1530    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7817   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.8355   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0457   -3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.5647    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.5759    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.0524    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -1.8313   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.1995    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    2.1142   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    4.5290   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2154    3.6104   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.4483    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -0.2008    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -2.2271    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -2.4612    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.7675    3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8332    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -4.3695   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -3.3103   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.3088   -2.1675 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 13  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
M  END


  Mrv0541 02231219012D          

 47 50  0  0  0  0            999 V2000
    8.7166  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077  -16.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0143   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3090   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -8.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313  -12.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848  -13.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9279   -6.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401   -7.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1825  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4633   -2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7196   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -6.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109   -6.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -16.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -15.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -17.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527   -5.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -15.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373  -13.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -5.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6342  -15.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -11.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -10.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032   -8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987  -14.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834   -9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843  -12.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771  -10.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307  -11.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  0  0  0  0
  7 12  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 17 41  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 38  2  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001260

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)

> <INCHI_KEY>
IWVSYNGKNZFSSA-UHFFFAOYSA-N

> <FORMULA>
C21H35N9O15P2

> <MOLECULAR_WEIGHT>
715.5014

> <EXACT_MASS>
715.172784519

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02278763060895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-9.391933538346354

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1401904122356714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6345278767047207

> <JCHEM_PKA_STRONGEST_BASIC>
10.769492052294371

> <JCHEM_POLAR_SURFACE_AREA>
385.02000000000004

> <JCHEM_REFRACTIVITY>
151.2669

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001260
     RDKit          3D
ADP-Ribosyl-L-arginine
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.2880   -2.6170    1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.7767    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.2581   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748   -1.5326   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461   -0.4854    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    0.8795   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8467    1.9071    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2392    1.6264    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5370    3.2533    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3744    3.7473    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4804    4.0316   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.4708    1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2919    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.0495    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.8232    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.1016   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.0119   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.8342   -1.7802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7554    1.8436   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.2082   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.6588   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.8198    0.0574 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3641   -0.2215    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.9330    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.1015   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.3118    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.9627    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.0128   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.6473    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.4438   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.0842   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    2.7291   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    2.5074   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    2.9326   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    3.7621   -1.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858    2.5289    0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7304    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.3162    1.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    1.6855    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -0.5289    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -1.2525    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -1.3792    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.9747    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -3.0392   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -3.4181   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -2.5599   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -2.2846   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6622   -2.2372    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -3.6063    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370   -2.5464    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174   -1.4752   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -0.5150    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140   -0.7086    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    0.9177   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107    1.0692    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885    1.8679    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5915    0.9720    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151    1.1066   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2896    3.5757   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.3812    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -0.4493   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1530    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7817   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.8355   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0457   -3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.5647    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.5759    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.0524    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -1.8313   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.1995    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    2.1142   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    4.5290   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2154    3.6104   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.4483    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -0.2008    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -2.2271    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -2.4612    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.7675    3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8332    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -4.3695   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -3.3103   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.3088   -2.1675 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 13  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  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  C   UNK     0      16.271 -29.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.294 -30.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.682  -8.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.160  -6.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.710  -9.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.082 -16.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.405 -23.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.938 -31.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.605 -32.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.938 -29.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.115 -14.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.878 -25.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.797 -13.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.342 -25.779   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.132 -12.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.339 -27.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.275 -13.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.874 -27.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.131  -5.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.610  -4.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.260 -11.845   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.605 -33.576   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      23.625  -5.796   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      28.767 -11.527   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      16.271 -31.266   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.605 -28.956   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      20.396 -31.735   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      26.782 -13.308   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      26.232 -10.698   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      20.396 -29.256   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      21.391 -12.732   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      23.590 -24.876   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      24.296 -11.062   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.584 -28.226   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.581  -2.868   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.380 -17.587   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.429 -20.754   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.117  -3.697   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.666 -19.651   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.499 -21.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.646 -15.032   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.971 -26.545   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.556 -17.476   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.437 -22.693   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.491 -19.762   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      21.523 -18.619   0.000  0.00  0.00           P+0
HETATM   47  P   UNK     0      20.964 -21.227   0.000  0.00  0.00           P+0
CONECT    1   25   26                                                       
CONECT    2   27   30                                                       
CONECT    3    4    5                                                       
CONECT    4    3   19                                                       
CONECT    5    3   29                                                       
CONECT    6   11   43                                                       
CONECT    7   12   44                                                       
CONECT    8    9   10   27                                                  
CONECT    9    8   22   25                                                  
CONECT   10    8   26   30                                                  
CONECT   11    6   13   41                                                  
CONECT   12    7   14   42                                                  
CONECT   13   11   15   31                                                  
CONECT   14   12   16   32                                                  
CONECT   15   13   17   33                                                  
CONECT   16   14   18   34                                                  
CONECT   17   15   28   41                                                  
CONECT   18   16   30   42                                                  
CONECT   19    4   20   23                                                  
CONECT   20   19   35   38                                                  
CONECT   21   24   28   29                                                  
CONECT   22    9                                                            
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25    1    9                                                       
CONECT   26    1   10                                                       
CONECT   27    2    8                                                       
CONECT   28   17   21                                                       
CONECT   29    5   21                                                       
CONECT   30    2   10   18                                                  
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   20                                                            
CONECT   36   46                                                            
CONECT   37   47                                                            
CONECT   38   20                                                            
CONECT   39   46                                                            
CONECT   40   47                                                            
CONECT   41   11   17                                                       
CONECT   42   12   18                                                       
CONECT   43    6   46                                                       
CONECT   44    7   47                                                       
CONECT   45   46   47                                                       
CONECT   46   36   39   43   45                                             
CONECT   47   37   40   44   45                                             
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0001260
HETATM    1  N1  UNL     1      -7.288  -2.617   1.827  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.513  -1.777   0.998  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.084  -1.258  -0.031  1.00  0.00           N  
HETATM    4  C2  UNL     1      -8.475  -1.533  -0.320  1.00  0.00           C  
HETATM    5  C3  UNL     1      -9.346  -0.485   0.373  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.964   0.879  -0.152  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.847   1.907   0.554  1.00  0.00           C  
HETATM    8  N3  UNL     1     -11.239   1.626   0.268  1.00  0.00           N  
HETATM    9  C6  UNL     1      -9.537   3.253   0.029  1.00  0.00           C  
HETATM   10  O1  UNL     1      -8.374   3.747   0.148  1.00  0.00           O  
HETATM   11  O2  UNL     1     -10.480   4.032  -0.608  1.00  0.00           O  
HETATM   12  N4  UNL     1      -5.144  -1.471   1.232  1.00  0.00           N  
HETATM   13  C7  UNL     1      -4.189  -1.292   0.137  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.952  -1.050   0.673  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.018  -1.823   0.037  1.00  0.00           C  
HETATM   16  C9  UNL     1      -1.297  -1.102  -1.081  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.635   0.012  -0.569  1.00  0.00           O  
HETATM   18  P1  UNL     1       0.174   0.834  -1.780  1.00  0.00           P  
HETATM   19  O5  UNL     1      -0.755   1.844  -2.424  1.00  0.00           O  
HETATM   20  O6  UNL     1       0.694  -0.208  -3.024  1.00  0.00           O  
HETATM   21  O7  UNL     1       1.520   1.659  -1.177  1.00  0.00           O  
HETATM   22  P2  UNL     1       2.287   0.820   0.057  1.00  0.00           P  
HETATM   23  O8  UNL     1       1.364  -0.222   0.680  1.00  0.00           O  
HETATM   24  O9  UNL     1       2.643   1.933   1.300  1.00  0.00           O  
HETATM   25  O10 UNL     1       3.718   0.101  -0.469  1.00  0.00           O  
HETATM   26  C10 UNL     1       4.471  -0.312   0.627  1.00  0.00           C  
HETATM   27  C11 UNL     1       5.766  -0.963   0.180  1.00  0.00           C  
HETATM   28  O11 UNL     1       6.469  -0.013  -0.548  1.00  0.00           O  
HETATM   29  C12 UNL     1       7.276   0.647   0.368  1.00  0.00           C  
HETATM   30  N5  UNL     1       8.281   1.444  -0.249  1.00  0.00           N  
HETATM   31  C13 UNL     1       8.190   2.084  -1.410  1.00  0.00           C  
HETATM   32  N6  UNL     1       9.345   2.729  -1.657  1.00  0.00           N  
HETATM   33  C14 UNL     1      10.197   2.507  -0.649  1.00  0.00           C  
HETATM   34  C15 UNL     1      11.485   2.933  -0.422  1.00  0.00           C  
HETATM   35  N7  UNL     1      12.207   3.762  -1.305  1.00  0.00           N  
HETATM   36  N8  UNL     1      12.086   2.529   0.711  1.00  0.00           N  
HETATM   37  C16 UNL     1      11.419   1.730   1.581  1.00  0.00           C  
HETATM   38  N9  UNL     1      10.159   1.316   1.357  1.00  0.00           N  
HETATM   39  C17 UNL     1       9.507   1.686   0.244  1.00  0.00           C  
HETATM   40  C18 UNL     1       7.864  -0.529   1.144  1.00  0.00           C  
HETATM   41  O12 UNL     1       8.757  -1.253   0.361  1.00  0.00           O  
HETATM   42  C19 UNL     1       6.623  -1.379   1.328  1.00  0.00           C  
HETATM   43  O13 UNL     1       6.031  -0.975   2.529  1.00  0.00           O  
HETATM   44  C20 UNL     1      -2.734  -3.039  -0.455  1.00  0.00           C  
HETATM   45  O14 UNL     1      -2.158  -3.418  -1.669  1.00  0.00           O  
HETATM   46  C21 UNL     1      -4.141  -2.560  -0.645  1.00  0.00           C  
HETATM   47  O15 UNL     1      -4.321  -2.285  -2.009  1.00  0.00           O  
HETATM   48  H1  UNL     1      -7.662  -2.237   2.725  1.00  0.00           H  
HETATM   49  H2  UNL     1      -7.519  -3.606   1.607  1.00  0.00           H  
HETATM   50  H3  UNL     1      -8.737  -2.546   0.053  1.00  0.00           H  
HETATM   51  H4  UNL     1      -8.617  -1.475  -1.413  1.00  0.00           H  
HETATM   52  H5  UNL     1      -9.187  -0.515   1.465  1.00  0.00           H  
HETATM   53  H6  UNL     1     -10.414  -0.709   0.177  1.00  0.00           H  
HETATM   54  H7  UNL     1      -9.223   0.918  -1.227  1.00  0.00           H  
HETATM   55  H8  UNL     1      -7.911   1.069   0.064  1.00  0.00           H  
HETATM   56  H9  UNL     1      -9.688   1.868   1.655  1.00  0.00           H  
HETATM   57  H10 UNL     1     -11.591   0.972   1.029  1.00  0.00           H  
HETATM   58  H11 UNL     1     -11.315   1.107  -0.626  1.00  0.00           H  
HETATM   59  H12 UNL     1     -11.290   3.576  -1.011  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.860  -1.381   2.237  1.00  0.00           H  
HETATM   61  H14 UNL     1      -4.577  -0.449  -0.482  1.00  0.00           H  
HETATM   62  H15 UNL     1      -1.228  -2.153   0.764  1.00  0.00           H  
HETATM   63  H16 UNL     1      -0.513  -1.782  -1.473  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.946  -0.835  -1.919  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.600   0.046  -3.314  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.438   1.565   2.189  1.00  0.00           H  
HETATM   67  H20 UNL     1       4.663   0.576   1.271  1.00  0.00           H  
HETATM   68  H21 UNL     1       3.902  -1.052   1.206  1.00  0.00           H  
HETATM   69  H22 UNL     1       5.506  -1.831  -0.442  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.636   1.199   1.082  1.00  0.00           H  
HETATM   71  H24 UNL     1       7.350   2.114  -2.083  1.00  0.00           H  
HETATM   72  H25 UNL     1      11.723   4.529  -1.796  1.00  0.00           H  
HETATM   73  H26 UNL     1      13.215   3.610  -1.464  1.00  0.00           H  
HETATM   74  H27 UNL     1      11.979   1.448   2.477  1.00  0.00           H  
HETATM   75  H28 UNL     1       8.300  -0.201   2.104  1.00  0.00           H  
HETATM   76  H29 UNL     1       8.606  -2.227   0.466  1.00  0.00           H  
HETATM   77  H30 UNL     1       6.856  -2.461   1.341  1.00  0.00           H  
HETATM   78  H31 UNL     1       6.721  -0.767   3.222  1.00  0.00           H  
HETATM   79  H32 UNL     1      -2.668  -3.833   0.314  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.412  -4.370  -1.805  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.888  -3.310  -0.323  1.00  0.00           H  
HETATM   82  H35 UNL     1      -4.290  -1.309  -2.168  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3    3   12
CONECT    3    4
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    9   56
CONECT    8   57   58
CONECT    9   10   10   11
CONECT   11   59
CONECT   12   13   60
CONECT   13   14   46   61
CONECT   14   15
CONECT   15   16   44   62
CONECT   16   17   63   64
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   65
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   66
CONECT   25   26
CONECT   26   27   67   68
CONECT   27   28   42   69
CONECT   28   29
CONECT   29   30   40   70
CONECT   30   31   39
CONECT   31   32   32   71
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   72   73
CONECT   36   37   37
CONECT   37   38   74
CONECT   38   39   39
CONECT   40   41   42   75
CONECT   41   76
CONECT   42   43   77
CONECT   43   78
CONECT   44   45   46   79
CONECT   45   80
CONECT   46   47   81
CONECT   47   82
END

HMDB0001260
     RDKit          3D
ADP-Ribosyl-L-arginine
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.2880   -2.6170    1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.7767    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.2581   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748   -1.5326   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461   -0.4854    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9644    0.8795   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8467    1.9071    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2392    1.6264    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5370    3.2533    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3744    3.7473    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4804    4.0316   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.4708    1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -1.2919    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.0495    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.8232    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.1016   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.0119   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.8342   -1.7802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7554    1.8436   -2.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.2082   -3.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.6588   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.8198    0.0574 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.3641   -0.2215    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.9330    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.1015   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.3118    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.9627    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -0.0128   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.6473    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.4438   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.0842   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    2.7291   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    2.5074   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    2.9326   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    3.7621   -1.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858    2.5289    0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7304    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.3162    1.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    1.6855    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -0.5289    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -1.2525    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -1.3792    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.9747    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -3.0392   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -3.4181   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -2.5599   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -2.2846   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6622   -2.2372    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -3.6063    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7370   -2.5464    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174   -1.4752   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -0.5150    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4140   -0.7086    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    0.9177   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9107    1.0692    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885    1.8679    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5915    0.9720    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3151    1.1066   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2896    3.5757   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.3812    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -0.4493   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1530    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7817   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.8355   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0457   -3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.5647    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.5759    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.0524    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063   -1.8313   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.1995    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    2.1142   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    4.5290   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2154    3.6104   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.4483    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -0.2008    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -2.2271    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -2.4612    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213   -0.7675    3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.8332    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -4.3695   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -3.3103   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.3088   -2.1675 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 13  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(Omega)-(ADP-D-ribosyl)-arginine	HMDB
N(Omega)-(ADP-D-ribosyl)-L-arginine	HMDB
N(Omega)-(ADP-delta-ribosyl)-arginine	HMDB
N(Omega)-(ADP-delta-ribosyl)-L-arginine	HMDB
N(W)-(ADP-D-Ribosyl)-arginine	HMDB
N(W)-(ADP-D-Ribosyl)-L-arginine	HMDB
N(W)-(ADP-delta-Ribosyl)-arginine	HMDB
N(W)-(ADP-delta-Ribosyl)-L-arginine	HMDB
N2-(ADP-D-Ribosyl)-L-arginine	HMDB
N2-(ADP-delta-Ribosyl)-L-arginine	HMDB
2-Amino-5-(n'-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}carbamimidamido)pentanoate	Generator, HMDB

Chemical Formula

C₂₁H₃₅N₉O₁₅P₂

Average Molecular Weight

715.5014

Monoisotopic Molecular Weight

715.172784519

IUPAC Name

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

Traditional Name

2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid

CAS Registry Number

103960-56-1

SMILES

NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)

InChI Key

IWVSYNGKNZFSSA-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
Alpha-amino acid
Alpha-amino acid or derivatives
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Guanidine
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Carbonyl group
Alcohol
Organonitrogen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001260)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.73 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-9.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.63	ChemAxon
pKa (Strongest Basic)	10.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	385.02 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	151.27 m³·mol⁻¹	ChemAxon
Polarizability	65.02 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]+	255.598	31661259
DarkChem	[M-H]-	239.172	31661259
AllCCS	[M+H]+	237.391	32859911
AllCCS	[M-H]-	232.659	32859911
DeepCCS	[M-2H]-	261.516	30932474
DeepCCS	[M+Na]+	235.705	30932474
AllCCS	[M+H]+	237.4	32859911
AllCCS	[M+H-H2O]+	237.1	32859911
AllCCS	[M+NH4]+	237.6	32859911
AllCCS	[M+Na]+	237.7	32859911
AllCCS	[M-H]-	232.7	32859911
AllCCS	[M+Na-2H]-	234.8	32859911
AllCCS	[M+HCOO]-	237.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.81 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0322 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	663.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	586.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	22.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	415.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	331.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1259.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	659.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	92.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	815.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1125.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	777.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	760.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ADP-Ribosyl-L-arginine	NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O	4955.6	Standard polar	33892256
ADP-Ribosyl-L-arginine	NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O	3694.8	Standard non polar	33892256
ADP-Ribosyl-L-arginine	NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O	6348.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vm-2141819000-b4cd236e4b472d8de1d1	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ADP-Ribosyl-L-arginine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 10V, Positive-QTOF	splash10-002r-0910002000-a9b7b3adb57f97d06839	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 20V, Positive-QTOF	splash10-000i-0900000000-d4ae4b923db103b6c0e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 40V, Positive-QTOF	splash10-002r-1900000000-63f0a68905fb8344837e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 10V, Negative-QTOF	splash10-0089-0910100100-616900a605286795f873	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 20V, Negative-QTOF	splash10-001i-1900100000-55d1e9e7a348f9e3bd0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 40V, Negative-QTOF	splash10-0a59-2900000000-b87c59d767dede055a0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 10V, Positive-QTOF	splash10-014i-0400003900-2a6527246116777408bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 20V, Positive-QTOF	splash10-00dr-5223069200-38cce354551558efeaae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 40V, Positive-QTOF	splash10-000f-2839100000-e7fd9e6545c90d058b94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 10V, Negative-QTOF	splash10-022i-0000059600-ffcc5f99449300280213	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 20V, Negative-QTOF	splash10-001l-0000091000-30b0a2fb9a745e4e75da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ADP-Ribosyl-L-arginine 40V, Negative-QTOF	splash10-0a6s-9328634000-e6079b9091ea7d4fb603	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022517

KNApSAcK ID

Not Available

Chemspider ID

479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6115

PubChem Compound

493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. [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

ADP-Ribosyl-L-arginine + Water → Adenosine diphosphate ribose + L-Arginine	details

Showing metabocard for ADP-Ribosyl-L-arginine (HMDB0001260)

MOL for HMDB0001260 (ADP-Ribosyl-L-arginine)

3D MOL for HMDB0001260 (ADP-Ribosyl-L-arginine)

3D SDF for HMDB0001260 (ADP-Ribosyl-L-arginine)

3D-SDF for HMDB0001260 (ADP-Ribosyl-L-arginine)

PDB for HMDB0001260 (ADP-Ribosyl-L-arginine)

3D PDB for HMDB0001260 (ADP-Ribosyl-L-arginine)

SMILES for HMDB0001260 (ADP-Ribosyl-L-arginine)

INCHI for HMDB0001260 (ADP-Ribosyl-L-arginine)

Structure for HMDB0001260 (ADP-Ribosyl-L-arginine)

3D Structure for HMDB0001260 (ADP-Ribosyl-L-arginine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions