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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:45:03 UTC

Update Date

2021-09-24 09:45:03 UTC

HMDB ID

HMDB0304434

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N6-(delta2-isopentenyl)-adenosine 5'-triphosphate

Description

N6-(delta2-isopentenyl)-adenosine 5'-triphosphate is also known as iptp. N6-(delta2-isopentenyl)-adenosine 5'-triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N6-(delta2-isopentenyl)-adenosine 5'-triphosphate can be found in a number of food items such as pecan nut, american cranberry, pot marjoram, and european plum, which makes n6-(delta2-isopentenyl)-adenosine 5'-triphosphate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517152D          

 40 42  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 15  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  9 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  1  0  0  0
 15 40  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END

HMDB0304434
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.5165   -2.1372   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.9473   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774    0.1225   -2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.8550   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.3315    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.0785    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    0.8941    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    2.2147    0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    3.0770    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    2.6921    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.3707    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.4952    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -0.7340    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.5917    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.7006    1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.3286    1.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6857    1.2025    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.7028    1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5308   -0.1404   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.6073    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -1.5693   -0.7148 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2549   -1.0133   -2.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -3.1547   -0.5565 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2002   -1.5235   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -1.6159   -1.8229 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5510   -1.8267   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -2.9039   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   -0.1675   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    1.1202   -1.6012 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8837    0.5984   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    2.1951   -1.8664 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3186    1.9099   -1.8102 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6180   -0.1279    2.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7370   -0.2256    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6975    2.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0778    1.6857    3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267   -2.1751   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -1.9792   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9826   -3.0850   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9817   -0.1048   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.2474   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    1.1124   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1846   -1.6448    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.0840   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.7958    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -1.0707    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    4.1316    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.4270    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.4063    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.5704    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4831   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.0160   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -3.6238   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.0988    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.3271    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.0858    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    2.5164    3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 18 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 12  7  1  0
 35 16  1  0
 15 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 14 48  1  0
 16 49  1  1
 18 50  1  1
 19 51  1  0
 19 52  1  0
 27 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  1
 36 57  1  0
M  CHG  3  23  -1  31  -1  32  -1
M  END


  Mrv1533007131517152D          

 40 42  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 30  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 15  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  9 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  1  0  0  0
 15 40  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END
> <DATABASE_ID>
HMDB0304434

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
OPLVZTYVQUWKHB-SDBHATRESA-K

> <FORMULA>
C15H21N5O13P3

> <MOLECULAR_WEIGHT>
572.278

> <EXACT_MASS>
572.03651749

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.187725791041636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-4.325883221476757

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.529419484020508

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952345679104248

> <JCHEM_PKA_STRONGEST_BASIC>
4.856174300991856

> <JCHEM_POLAR_SURFACE_AREA>
273.63

> <JCHEM_REFRACTIVITY>
117.06079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304434
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.5165   -2.1372   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.9473   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774    0.1225   -2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.8550   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.3315    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.0785    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    0.8941    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    2.2147    0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    3.0770    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    2.6921    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.3707    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.4952    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -0.7340    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.5917    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.7006    1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.3286    1.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6857    1.2025    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.7028    1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5308   -0.1404   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.6073    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -1.5693   -0.7148 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2549   -1.0133   -2.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -3.1547   -0.5565 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2002   -1.5235   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -1.6159   -1.8229 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5510   -1.8267   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -2.9039   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   -0.1675   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    1.1202   -1.6012 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8837    0.5984   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    2.1951   -1.8664 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3186    1.9099   -1.8102 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6180   -0.1279    2.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7370   -0.2256    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6975    2.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0778    1.6857    3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267   -2.1751   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -1.9792   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9826   -3.0850   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9817   -0.1048   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.2474   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    1.1124   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1846   -1.6448    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.0840   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.7958    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -1.0707    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    4.1316    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.4270    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.4063    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.5704    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4831   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.0160   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -3.6238   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.0988    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.3271    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.0858    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    2.5164    3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 18 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 12  7  1  0
 35 16  1  0
 15 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 14 48  1  0
 16 49  1  1
 18 50  1  1
 19 51  1  0
 19 52  1  0
 27 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  1
 36 57  1  0
M  CHG  3  23  -1  31  -1  32  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.265  -4.530   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -9.924  -2.379   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -8.114  -4.871   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.619  -1.822   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -2.808  -4.313   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.740  -1.940   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.993  -4.753   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.773  -2.720   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.959  -3.973   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -9.019  -3.625   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0      -3.714  -3.068   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0      -6.366  -3.346   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   16                                                       
CONECT    5    9   30                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5   11   31   37                                             
CONECT   10   13   14   19                                                  
CONECT   11    9   12   21   38                                             
CONECT   12   11   15   22   39                                             
CONECT   13   10   16   17                                                  
CONECT   14   10   18   20                                                  
CONECT   15   12   20   31   40                                             
CONECT   16    4   13                                                       
CONECT   17    6   13                                                       
CONECT   18    6   14                                                       
CONECT   19    7   10                                                       
CONECT   20    7   14   15                                                  
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   34                                                            
CONECT   24   34                                                            
CONECT   25   34                                                            
CONECT   26   35                                                            
CONECT   27   35                                                            
CONECT   28   36                                                            
CONECT   29   36                                                            
CONECT   30    5   35                                                       
CONECT   31    9   15                                                       
CONECT   32   34   36                                                       
CONECT   33   35   36                                                       
CONECT   34   23   24   25   32                                             
CONECT   35   26   27   30   33                                             
CONECT   36   28   29   32   33                                             
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   15                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0304434
HETATM    1  C1  UNL     1      -8.517  -2.137  -1.639  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.660  -0.947  -1.364  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.477   0.123  -2.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.054  -0.855  -0.195  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.201   0.331   0.079  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.853  -0.078   0.348  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.875   0.894   0.634  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.136   2.215   0.670  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.146   3.077   0.950  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.887   2.692   1.202  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.555   1.371   1.182  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.578   0.495   0.893  1.00  0.00           C  
HETATM   13  N4  UNL     1      -2.006  -0.734   0.933  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.702  -0.592   1.231  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.409   0.701   1.388  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.878   1.329   1.718  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.686   1.203   0.621  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.911   0.703   1.037  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.531  -0.140  -0.052  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.744  -0.607   0.420  1.00  0.00           O  
HETATM   21  P1  UNL     1       5.538  -1.569  -0.715  1.00  0.00           P  
HETATM   22  O3  UNL     1       5.255  -1.013  -2.087  1.00  0.00           O  
HETATM   23  O4  UNL     1       4.932  -3.155  -0.557  1.00  0.00           O1-
HETATM   24  O5  UNL     1       7.200  -1.524  -0.398  1.00  0.00           O  
HETATM   25  P2  UNL     1       8.102  -1.616  -1.823  1.00  0.00           P  
HETATM   26  O6  UNL     1       9.551  -1.827  -1.455  1.00  0.00           O  
HETATM   27  O7  UNL     1       7.616  -2.904  -2.794  1.00  0.00           O  
HETATM   28  O8  UNL     1       7.910  -0.168  -2.663  1.00  0.00           O  
HETATM   29  P3  UNL     1       7.812   1.120  -1.601  1.00  0.00           P  
HETATM   30  O9  UNL     1       7.884   0.598  -0.181  1.00  0.00           O  
HETATM   31  O10 UNL     1       9.104   2.195  -1.866  1.00  0.00           O1-
HETATM   32  O11 UNL     1       6.319   1.910  -1.810  1.00  0.00           O1-
HETATM   33  C14 UNL     1       2.618  -0.128   2.278  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.737  -0.226   3.098  1.00  0.00           O  
HETATM   35  C15 UNL     1       1.524   0.697   2.910  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.078   1.686   3.719  1.00  0.00           O  
HETATM   37  H1  UNL     1      -9.327  -2.175  -0.856  1.00  0.00           H  
HETATM   38  H2  UNL     1      -9.010  -1.979  -2.633  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.983  -3.085  -1.585  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.982  -0.105  -3.325  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.389   0.247  -2.581  1.00  0.00           H  
HETATM   42  H6  UNL     1      -7.853   1.112  -2.009  1.00  0.00           H  
HETATM   43  H7  UNL     1      -7.185  -1.645   0.555  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.275   1.084  -0.717  1.00  0.00           H  
HETATM   45  H9  UNL     1      -6.605   0.796   1.027  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.603  -1.071   0.333  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.425   4.132   0.963  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.030  -1.427   1.321  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.709   2.406   1.951  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.562   1.570   1.273  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.622   0.483  -0.956  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.869  -1.016  -0.232  1.00  0.00           H  
HETATM   53  H17 UNL     1       8.291  -3.624  -2.811  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.258  -1.099   1.927  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.467  -0.327   4.044  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.828   0.086   3.514  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.185   2.516   3.176  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    4
CONECT    3   40   41   42
CONECT    4    5   43
CONECT    5    6   44   45
CONECT    6    7   46
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   47
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   48
CONECT   15   16
CONECT   16   17   35   49
CONECT   17   18
CONECT   18   19   33   50
CONECT   19   20   51   52
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   53
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   33   34   35   54
CONECT   34   55
CONECT   35   36   56
CONECT   36   57
END

HMDB0304434
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -8.5165   -2.1372   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.9473   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774    0.1225   -2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.8550   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.3315    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.0785    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    0.8941    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    2.2147    0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    3.0770    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    2.6921    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.3707    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.4952    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -0.7340    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.5917    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.7006    1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.3286    1.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6857    1.2025    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.7028    1.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5308   -0.1404   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.6073    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -1.5693   -0.7148 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2549   -1.0133   -2.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -3.1547   -0.5565 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2002   -1.5235   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -1.6159   -1.8229 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5510   -1.8267   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -2.9039   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   -0.1675   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    1.1202   -1.6012 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8837    0.5984   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    2.1951   -1.8664 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3186    1.9099   -1.8102 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6180   -0.1279    2.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7370   -0.2256    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6975    2.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0778    1.6857    3.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3267   -2.1751   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -1.9792   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9826   -3.0850   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9817   -0.1048   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    0.2474   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    1.1124   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1846   -1.6448    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.0840   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.7958    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -1.0707    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    4.1316    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.4270    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.4063    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.5704    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.4831   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.0160   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -3.6238   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.0988    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.3271    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.0858    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    2.5164    3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 18 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 12  7  1  0
 35 16  1  0
 15 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 14 48  1  0
 16 49  1  1
 18 50  1  1
 19 51  1  0
 19 52  1  0
 27 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  1
 36 57  1  0
M  CHG  3  23  -1  31  -1  32  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IPTP	MetaCyc
Isopentenyladenosine riboside-5'-triphosphate	MetaCyc
IPRTP	MetaCyc
Isopentenyladenosine-5'-triphosphate	MetaCyc
N6-(Δ2-isopentenyl)-adenosine 5'-triphosphoric acid	Generator

Chemical Formula

C₁₅H₂₁N₅O₁₃P₃

Average Molecular Weight

572.278

Monoisotopic Molecular Weight

572.03651749

IUPAC Name

(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

InChI Key

OPLVZTYVQUWKHB-SDBHATRESA-K

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Secondary amine
Azacycle
Oxacycle
Organic nitrogen compound
Alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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
logP	0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	273.63 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	48.19 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	214.333	32859911
AllCCS	[M+H-H2O]+	212.988	32859911
AllCCS	[M+Na]+	215.885	32859911
AllCCS	[M+NH4]+	215.543	32859911
AllCCS	[M-H]-	206.303	32859911
AllCCS	[M+Na-2H]-	207.221	32859911
AllCCS	[M+HCOO]-	208.37	32859911
DeepCCS	[M-2H]-	222.35	30932474
DeepCCS	[M+Na]+	196.455	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3787.9	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3715.5	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #1	CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5516.6	Standard polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3726.8	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3644.6	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #2	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	5494.6	Standard polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3777.8	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3698.9	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #3	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	5324.8	Standard polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3771.1	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3687.2	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,3TMS,isomer #4	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	5315.4	Standard polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,4TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3745.5	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,4TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3583.5	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-triphosphate,4TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O[Si](C)(C)C)OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	5036.5	Standard polar	33892256

Spectra

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

FDB031050

KNApSAcK ID

Not Available

Chemspider ID

78315975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203647

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

Showing metabocard for N6-(delta2-isopentenyl)-adenosine 5'-triphosphate (HMDB0304434)

MOL for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D MOL for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D SDF for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D-SDF for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

PDB for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D PDB for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

SMILES for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

INCHI for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

Structure for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D Structure for HMDB0304434 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized