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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:34:05 UTC

Update Date

2021-09-24 09:34:05 UTC

HMDB ID

HMDB0304410

Secondary Accession Numbers

None

Metabolite Identification

Common Name

m7G(5')pppAm

Description

9-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olate belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on 9-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olate.

Structure

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


  Mrv1533005141521452D          

 52 57  0  0  0  0            999 V2000
   -5.7775  -10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225  -11.0038    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0074  -11.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225  -12.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775  -13.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925  -13.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775  -14.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225  -15.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746  -15.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196  -16.6405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350  -16.3856    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.6042  -16.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647  -17.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167  -18.0382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036  -18.5903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7298  -17.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687  -18.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4138  -19.4360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292  -19.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984  -19.6909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1589  -20.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109  -20.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560  -21.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713  -21.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039  -21.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713  -22.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039  -23.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502  -22.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560  -22.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109  -23.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260  -24.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055  -24.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699  -25.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549  -25.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753  -25.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8603  -26.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109  -25.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955  -24.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955  -23.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409  -22.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621  -14.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295  -14.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5621  -13.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295  -12.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379  -12.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379  -11.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234  -10.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234  -10.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090  -11.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090  -12.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945  -12.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234  -12.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
 23 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 43  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  CHG  4   2   1  11  -1  15  -1  20  -1
M  END

HMDB0304410
     RDKit          3D
m7G(5')pppAm
 81 86  0  0  0  0  0  0  0  0999 V2000
    8.6974    0.6625    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135    1.1013    1.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.0278    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.0206    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.0661    3.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.0060    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.0211    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.7032    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.1299    1.4062 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7505    3.2347    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.5777    2.5007 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6095    1.8679    2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.8654    1.4815 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8984    1.2571    2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.7412    1.8428 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4214    1.2820   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.0807   -1.2500 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1538    0.7921   -2.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.1122   -1.0824 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0106   -0.5671   -1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.0599   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -1.4463   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.7426    0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -1.5040   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -0.8879    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209   -0.5464    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4297    0.0697    1.8855 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8914    0.6088    3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    0.1126    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453    0.5786    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1340    1.1392    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    0.4725   -0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0184   -0.1076   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4131   -0.2551   -3.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -0.5760   -1.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.4822   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.5020   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.6634   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -0.1229   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.7707   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.6018    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    0.1769   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   -0.2373   -1.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.9193   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.0835   -3.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.4944   -2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.3492   -2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246   -0.9018   -3.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1414    0.3062   -1.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989    0.8198   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973    0.6765   -0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.0273   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -0.0281    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540    0.2276    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218    1.5992    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.9599    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    0.9360    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -1.9493    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.1849    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.4179    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0450    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -2.0053   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.3779    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.1550   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -2.4458   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570   -0.7338    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1432    1.6938    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    0.5545    3.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7605    0.0924    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7424    0.8158   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061   -0.3347   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4064   -0.3162   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -0.9465   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    1.3444   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.1873   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    0.2747    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.2442   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.3091   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6110   -1.8409   -4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840   -0.3193   -4.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3821    1.3358   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42  3  1  0
 52 43  1  0
 39 22  1  0
 52 46  1  0
 36 25  1  0
 36 29  2  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 44 78  1  0
 48 79  1  0
 48 80  1  0
 50 81  1  0
M  CHG  4  11  -1  15  -1  19  -1  27   1
M  END


  Mrv1533005141521452D          

 52 57  0  0  0  0            999 V2000
   -5.7775  -10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225  -11.0038    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0074  -11.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225  -12.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775  -13.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925  -13.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775  -14.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0234  -12.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
 23 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 43  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  CHG  4   2   1  11  -1  15  -1  20  -1
M  END
> <DATABASE_ID>
HMDB0304410

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=[N+](C)C3=C2N=C(N)NC3=O)OC1N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,42)/p-2

> <INCHI_KEY>
UFVBPMPLSKDIFV-UHFFFAOYSA-L

> <FORMULA>
C22H29N10O17P3

> <MOLECULAR_WEIGHT>
798.449

> <EXACT_MASS>
798.093597668

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.14222236321677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-(5-{[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-11.137418083495673

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6174688845300094

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9007523301932707

> <JCHEM_PKA_STRONGEST_BASIC>
4.998092642309031

> <JCHEM_POLAR_SURFACE_AREA>
391.59999999999997

> <JCHEM_REFRACTIVITY>
163.23520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[5-({[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxyphosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304410
     RDKit          3D
m7G(5')pppAm
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 34 71  1  0
 34 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 44 78  1  0
 48 79  1  0
 48 80  1  0
 50 81  1  0
M  CHG  4  11  -1  15  -1  19  -1  27   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0     -10.785 -19.076   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.309 -20.540   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0     -11.214 -21.786   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.309 -23.032   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.785 -24.497   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.879 -25.743   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.785 -26.989   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.309 -28.453   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.339 -29.598   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0     -10.863 -31.062   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -9.399 -30.586   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0     -12.328 -31.538   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -10.387 -32.527   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0     -11.418 -33.671   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0     -10.273 -34.702   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0     -12.562 -32.641   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -12.448 -34.816   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0     -11.972 -36.280   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0     -10.508 -35.805   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.437 -36.756   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0     -11.497 -37.745   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.527 -38.890   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.051 -40.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.586 -40.830   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.341 -39.925   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.586 -42.370   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.341 -43.275   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.934 -42.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.051 -42.846   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -12.527 -44.311   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -11.622 -45.556   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -10.090 -45.717   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -9.464 -47.124   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -10.369 -48.370   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -11.901 -48.209   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -12.806 -49.455   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -12.527 -46.802   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -13.992 -46.326   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -13.992 -44.786   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.956 -41.600   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.249 -26.513   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.495 -27.418   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.249 -24.973   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.495 -24.068   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.844 -22.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.844 -21.016   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.510 -20.246   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.510 -18.706   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      -6.177 -21.016   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.177 -22.556   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.843 -23.326   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -7.510 -23.326   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   40                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   30                                                       
CONECT   40   29   23                                                       
CONECT   41    7   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44    5                                                  
CONECT   44   43                                                            
CONECT   45    4   46   52                                                  
CONECT   46   45    2   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0304410
HETATM    1  C1  UNL     1       8.697   0.662   2.660  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.713   1.101   1.782  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.003  -0.028   1.313  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.682  -0.021   2.199  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.691  -1.066   3.039  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.650   0.006   1.121  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.296   0.021   1.595  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.472   0.703   0.619  1.00  0.00           O  
HETATM    9  P1  UNL     1       1.946   2.130   1.406  1.00  0.00           P  
HETATM   10  O4  UNL     1       1.750   3.235   0.401  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.220   2.578   2.501  1.00  0.00           O1-
HETATM   12  O6  UNL     1       0.610   1.868   2.309  1.00  0.00           O  
HETATM   13  P2  UNL     1      -0.521   0.865   1.481  1.00  0.00           P  
HETATM   14  O7  UNL     1      -1.898   1.257   2.053  1.00  0.00           O  
HETATM   15  O8  UNL     1      -0.252  -0.741   1.843  1.00  0.00           O1-
HETATM   16  O9  UNL     1      -0.421   1.282  -0.109  1.00  0.00           O  
HETATM   17  P3  UNL     1      -0.494   0.081  -1.250  1.00  0.00           P  
HETATM   18  O10 UNL     1      -0.154   0.792  -2.597  1.00  0.00           O  
HETATM   19  O11 UNL     1       0.641  -1.112  -1.082  1.00  0.00           O1-
HETATM   20  O12 UNL     1      -2.011  -0.567  -1.470  1.00  0.00           O  
HETATM   21  C6  UNL     1      -2.616  -1.060  -0.299  1.00  0.00           C  
HETATM   22  C7  UNL     1      -4.014  -1.446  -0.827  1.00  0.00           C  
HETATM   23  O13 UNL     1      -4.942  -1.743   0.119  1.00  0.00           O  
HETATM   24  C8  UNL     1      -6.153  -1.504  -0.448  1.00  0.00           C  
HETATM   25  N1  UNL     1      -7.159  -0.888   0.375  1.00  0.00           N  
HETATM   26  C9  UNL     1      -7.221  -0.546   1.650  1.00  0.00           C  
HETATM   27  N2  UNL     1      -8.430   0.070   1.885  1.00  0.00           N1+
HETATM   28  C10 UNL     1      -8.891   0.609   3.142  1.00  0.00           C  
HETATM   29  C11 UNL     1      -9.124   0.113   0.736  1.00  0.00           C  
HETATM   30  C12 UNL     1     -10.345   0.579   0.363  1.00  0.00           C  
HETATM   31  O14 UNL     1     -11.134   1.139   1.177  1.00  0.00           O  
HETATM   32  N3  UNL     1     -10.814   0.473  -0.929  1.00  0.00           N  
HETATM   33  C13 UNL     1     -10.018  -0.108  -1.839  1.00  0.00           C  
HETATM   34  N4  UNL     1     -10.413  -0.255  -3.218  1.00  0.00           N  
HETATM   35  N5  UNL     1      -8.809  -0.576  -1.481  1.00  0.00           N  
HETATM   36  C14 UNL     1      -8.341  -0.482  -0.198  1.00  0.00           C  
HETATM   37  C15 UNL     1      -5.966  -0.502  -1.610  1.00  0.00           C  
HETATM   38  O15 UNL     1      -6.713   0.663  -1.384  1.00  0.00           O  
HETATM   39  C16 UNL     1      -4.556  -0.123  -1.414  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.511   0.771  -0.331  1.00  0.00           O  
HETATM   41  O17 UNL     1       5.190  -0.602   0.064  1.00  0.00           O  
HETATM   42  C17 UNL     1       6.423   0.177  -0.030  1.00  0.00           C  
HETATM   43  N6  UNL     1       7.188  -0.237  -1.137  1.00  0.00           N  
HETATM   44  C18 UNL     1       6.851  -0.919  -2.224  1.00  0.00           C  
HETATM   45  N7  UNL     1       7.936  -1.084  -3.026  1.00  0.00           N  
HETATM   46  C19 UNL     1       9.001  -0.494  -2.446  1.00  0.00           C  
HETATM   47  C20 UNL     1      10.338  -0.349  -2.757  1.00  0.00           C  
HETATM   48  N8  UNL     1      10.825  -0.902  -3.959  1.00  0.00           N  
HETATM   49  N9  UNL     1      11.141   0.306  -1.906  1.00  0.00           N  
HETATM   50  C21 UNL     1      10.699   0.820  -0.759  1.00  0.00           C  
HETATM   51  N10 UNL     1       9.397   0.676  -0.452  1.00  0.00           N  
HETATM   52  C22 UNL     1       8.524   0.027  -1.274  1.00  0.00           C  
HETATM   53  H1  UNL     1       9.435  -0.028   2.232  1.00  0.00           H  
HETATM   54  H2  UNL     1       8.154   0.228   3.540  1.00  0.00           H  
HETATM   55  H3  UNL     1       9.222   1.599   3.002  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.487  -0.960   1.564  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.739   0.936   2.757  1.00  0.00           H  
HETATM   58  H6  UNL     1       5.869  -1.949   2.684  1.00  0.00           H  
HETATM   59  H7  UNL     1       4.780   1.185   0.697  1.00  0.00           H  
HETATM   60  H8  UNL     1       3.027   0.418   2.558  1.00  0.00           H  
HETATM   61  H9  UNL     1       2.874  -1.045   1.570  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.091  -2.005  -0.094  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.767  -0.378   0.498  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.927  -2.155  -1.646  1.00  0.00           H  
HETATM   65  H13 UNL     1      -6.568  -2.446  -0.929  1.00  0.00           H  
HETATM   66  H14 UNL     1      -6.457  -0.734   2.398  1.00  0.00           H  
HETATM   67  H15 UNL     1      -9.143   1.694   2.932  1.00  0.00           H  
HETATM   68  H16 UNL     1      -8.081   0.554   3.918  1.00  0.00           H  
HETATM   69  H17 UNL     1      -9.760   0.092   3.570  1.00  0.00           H  
HETATM   70  H18 UNL     1     -11.742   0.816  -1.231  1.00  0.00           H  
HETATM   71  H19 UNL     1      -9.706  -0.335  -4.000  1.00  0.00           H  
HETATM   72  H20 UNL     1     -11.406  -0.316  -3.520  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.238  -0.947  -2.555  1.00  0.00           H  
HETATM   74  H22 UNL     1      -6.404   1.344  -2.008  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.971   0.187  -2.271  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.700   0.275   0.492  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.075   1.244  -0.134  1.00  0.00           H  
HETATM   78  H26 UNL     1       5.864  -1.309  -2.498  1.00  0.00           H  
HETATM   79  H27 UNL     1      10.611  -1.841  -4.322  1.00  0.00           H  
HETATM   80  H28 UNL     1      11.484  -0.319  -4.517  1.00  0.00           H  
HETATM   81  H29 UNL     1      11.382   1.336  -0.064  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4   42   56
CONECT    4    5    6   57
CONECT    5   58
CONECT    6    7   41   59
CONECT    7    8   60   61
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   20   21
CONECT   21   22   62   63
CONECT   22   23   39   64
CONECT   23   24
CONECT   24   25   37   65
CONECT   25   26   36
CONECT   26   27   27   66
CONECT   27   28   29
CONECT   28   67   68   69
CONECT   29   30   36   36
CONECT   30   31   31   32
CONECT   32   33   70
CONECT   33   34   35   35
CONECT   34   71   72
CONECT   35   36
CONECT   37   38   39   73
CONECT   38   74
CONECT   39   40   75
CONECT   40   76
CONECT   41   42
CONECT   42   43   77
CONECT   43   44   52
CONECT   44   45   45   78
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48   79   80
CONECT   49   50   50
CONECT   50   51   81
CONECT   51   52   52
END

HMDB0304410
     RDKit          3D
m7G(5')pppAm
 81 86  0  0  0  0  0  0  0  0999 V2000
    8.6974    0.6625    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135    1.1013    1.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.0278    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.0206    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.0661    3.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.0060    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.0211    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.7032    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.1299    1.4062 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7505    3.2347    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.5777    2.5007 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6095    1.8679    2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.8654    1.4815 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8984    1.2571    2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.7412    1.8428 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4214    1.2820   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.0807   -1.2500 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1538    0.7921   -2.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.1122   -1.0824 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0106   -0.5671   -1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.0599   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -1.4463   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -1.7426    0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -1.5040   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -0.8879    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2209   -0.5464    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4297    0.0697    1.8855 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.8914    0.6088    3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    0.1126    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3453    0.5786    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1340    1.1392    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    0.4725   -0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0184   -0.1076   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4131   -0.2551   -3.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -0.5760   -1.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.4822   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.5020   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.6634   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -0.1229   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.7707   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.6018    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    0.1769   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   -0.2373   -1.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -0.9193   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.0835   -3.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.4944   -2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.3492   -2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246   -0.9018   -3.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1414    0.3062   -1.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989    0.8198   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973    0.6765   -0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.0273   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -0.0281    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540    0.2276    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218    1.5992    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -0.9599    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    0.9360    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -1.9493    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.1849    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.4179    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0450    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -2.0053   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.3779    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.1550   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -2.4458   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4570   -0.7338    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1432    1.6938    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805    0.5545    3.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7605    0.0924    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7424    0.8158   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061   -0.3347   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4064   -0.3162   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -0.9465   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    1.3444   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.1873   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    0.2747    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.2442   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.3091   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6110   -1.8409   -4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840   -0.3193   -4.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3821    1.3358   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42  3  1  0
 52 43  1  0
 39 22  1  0
 52 46  1  0
 36 25  1  0
 36 29  2  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 44 78  1  0
 48 79  1  0
 48 80  1  0
 50 81  1  0
M  CHG  4  11  -1  15  -1  19  -1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olic acid	Generator

Chemical Formula

C₂₂H₂₉N₁₀O₁₇P₃

Average Molecular Weight

798.449

Monoisotopic Molecular Weight

798.093597668

IUPAC Name

2-amino-9-(5-{[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

Traditional Name

2-amino-9-[5-({[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxyphosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium

CAS Registry Number

Not Available

SMILES

COC1C(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=[N+](C)C3=C2N=C(N)NC3=O)OC1N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C22H31N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,42)/p-2

InChI Key

UFVBPMPLSKDIFV-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Imidolactam
Fatty amide
Alkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
1,3-dicarbonyl compound
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Methyl ester
Carbothioic s-ester
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Amino acid or derivatives
Carboxylic acid ester
Sulfenyl compound
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Azacycle
Organic oxide
Primary amine
Alcohol
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organosulfur compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a CoA derivative (CPD-12454 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

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	-1.4	ALOGPS
logP	-11	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	391.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.24 m³·mol⁻¹	ChemAxon
Polarizability	67.14 Å³	ChemAxon
Number of Rings	6	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]+	247.825	32859911
AllCCS	[M+H-H2O]+	247.699	32859911
AllCCS	[M+Na]+	247.903	32859911
AllCCS	[M+NH4]+	247.893	32859911
AllCCS	[M-H]-	221.516	32859911
AllCCS	[M+Na-2H]-	223.322	32859911
AllCCS	[M+HCOO]-	225.436	32859911
DeepCCS	[M+H]+	231.055	30932474
DeepCCS	[M-H]-	229.21	30932474
DeepCCS	[M-2H]-	263.242	30932474
DeepCCS	[M+Na]+	237.263	30932474

Predicted Kovats Retention Indices

Not Available

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

FDB030985

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

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Material Safety Data Sheet (MSDS)

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General References

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Showing metabocard for m7G(5')pppAm (HMDB0304410)

MOL for HMDB0304410 (m7G(5')pppAm)

3D MOL for HMDB0304410 (m7G(5')pppAm)

3D SDF for HMDB0304410 (m7G(5')pppAm)

3D-SDF for HMDB0304410 (m7G(5')pppAm)

PDB for HMDB0304410 (m7G(5')pppAm)

3D PDB for HMDB0304410 (m7G(5')pppAm)

SMILES for HMDB0304410 (m7G(5')pppAm)

INCHI for HMDB0304410 (m7G(5')pppAm)

Structure for HMDB0304410 (m7G(5')pppAm)

3D Structure for HMDB0304410 (m7G(5')pppAm)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices