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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:34:31 UTC

Update Date

2021-09-24 09:34:32 UTC

HMDB ID

HMDB0304411

Secondary Accession Numbers

None

Metabolite Identification

Common Name

m7G(5')pppm6Am

Description

9-(3,4-dihydroxy-5-{[({[hydroxy({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphoryl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olate belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Based on a literature review very few articles have been published on 9-(3,4-dihydroxy-5-{[({[hydroxy({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphoryl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-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          

 53 58  0  0  0  0            999 V2000
    0.1365   14.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   14.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   13.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   13.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   12.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   12.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   12.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   12.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   11.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   11.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   10.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    9.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    9.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    9.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    7.0668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    5.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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
    1.1387   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    4.5263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6262    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    5.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1576    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    6.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   10.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 39  2  0  0  0  0
 38 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  2  0  0  0  0
 19 49  2  0  0  0  0
 19 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  4  40   1  45  -1  47  -1  50  -1
M  END

HMDB0304411
     RDKit          3D
m7G(5')pppm6Am
 84 89  0  0  0  0  0  0  0  0999 V2000
   12.8536    2.9627   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3461    1.7084    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774    1.4103    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855    2.2456   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.9227   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756    0.7577    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -0.1107    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    0.2083    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495   -0.8570    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -1.7741    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -1.3337    1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.9970    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -1.2634    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -1.9656    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.2707    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.0649    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.3989    2.0866 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1574   -2.0728    3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    0.2413    2.3974 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5119   -1.6507    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.4160    0.8339 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9525   -0.8889    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    0.9734    1.6152 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9163   -0.0431   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.5298   -0.9165 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6806    1.9144   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.6021   -0.1984 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0645    1.5686   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    0.8520   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    0.9100   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.2354   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.6986   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6585    0.2520   -0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -0.0024   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1730   -0.4009   -2.3191 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.7218   -0.7448   -3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7444   -0.3957   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0011   -0.7034   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8552   -1.0740   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2828   -0.5988    0.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4016   -0.2089    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6928   -0.0977    2.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1565    0.0948    1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.0097   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    2.2012   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427    2.6513   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.3448   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010    2.9510    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -1.9726    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -2.9284   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -2.3196   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -1.5801   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.4580   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212    2.9731   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    3.1431    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1963    3.8253    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9830    1.0327    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437    2.6792   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -2.7446    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533   -2.9517    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.9661    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.2228    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.2812    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -0.2090   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.2440   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    0.5577    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    0.4037    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    0.1062   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631   -1.0609   -3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441   -1.5712   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6466    0.1138   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2504   -0.8374    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.7351    3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4178   -0.8477    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    2.7659    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    2.2244   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    2.8748   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    2.5137    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.9497   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -2.4464   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -3.4062   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -1.9399   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -3.1523   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596   -3.0915   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 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  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  8  3  1  0
 51 12  1  0
 11  7  1  0
 47 30  1  0
 44 33  1  0
 44 37  2  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
 10 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
 49 79  1  0
 50 80  1  0
 51 81  1  0
 53 82  1  0
 53 83  1  0
 53 84  1  0
M  CHG  4  19  -1  23  -1  27  -1  35   1
M  END


  Mrv1533005141521452D          

 53 58  0  0  0  0            999 V2000
    0.1365   14.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   14.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   13.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   13.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   12.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   12.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   12.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   12.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   11.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   11.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   10.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9899    9.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    9.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    9.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0075    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0966    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    4.5263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6262    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    5.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1576    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    6.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   10.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 39  2  0  0  0  0
 38 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  2  0  0  0  0
 19 49  2  0  0  0  0
 19 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  4  40   1  45  -1  47  -1  50  -1
M  END
> <DATABASE_ID>
HMDB0304411

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=[N+](C)C5=C4N=C(N)NC5=O)C(O)C3OC)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p-2

> <INCHI_KEY>
JKXBDMASZFWFPA-UHFFFAOYSA-L

> <FORMULA>
C23H31N10O17P3

> <MOLECULAR_WEIGHT>
812.476

> <EXACT_MASS>
812.109247732

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63042365598497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-10.826230802223796

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.617016711599686

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9007434728108232

> <JCHEM_PKA_STRONGEST_BASIC>
4.9038392360801275

> <JCHEM_POLAR_SURFACE_AREA>
377.61

> <JCHEM_REFRACTIVITY>
168.72860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304411
     RDKit          3D
m7G(5')pppm6Am
 84 89  0  0  0  0  0  0  0  0999 V2000
   12.8536    2.9627   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3461    1.7084    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774    1.4103    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855    2.2456   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.9227   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756    0.7577    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -0.1107    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    0.2083    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495   -0.8570    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -1.7741    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -1.3337    1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.9970    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -1.2634    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -1.9656    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.2707    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.0649    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8952   -0.0024   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1730   -0.4009   -2.3191 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.7218   -0.7448   -3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7444   -0.3957   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2682    2.2012   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5010    2.9510    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -1.9726    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -2.9284   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -2.3196   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -1.5801   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.4580   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212    2.9731   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    3.1431    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2624   -2.7446    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533   -2.9517    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.9661    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.2228    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.2812    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
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 20 21  1  0
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 45 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  8  3  1  0
 51 12  1  0
 11  7  1  0
 47 30  1  0
 44 33  1  0
 44 37  2  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
 10 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
 49 79  1  0
 50 80  1  0
 51 81  1  0
 53 82  1  0
 53 83  1  0
 53 84  1  0
M  CHG  4  19  -1  23  -1  27  -1  35   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       0.255  27.773   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.372  26.366   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.534  25.120   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.065  25.281   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.970  24.035   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.344  22.628   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.813  22.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.093  23.713   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.557  23.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.557  21.697   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.093  21.221   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.383  19.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.848  19.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.848  17.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.383  17.265   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.522  18.511   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.093  15.800   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.938  14.656   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       0.462  13.191   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -0.014  11.727   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       1.016  10.582   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       2.047   9.438   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       1.571   7.973   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0       1.095   6.509   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126   5.364   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650   3.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.555   2.654   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.185   1.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.185   3.424   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.061   4.329   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.061   0.978   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+1
HETATM   41  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       7.591   0.237   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       0.106   8.449   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       3.036   7.497   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.128   9.552   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       2.161  11.613   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.003  13.667   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.927  12.715   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       3.094  16.836   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.094  20.186   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.501  19.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   49   50                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   47   48                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   45   46                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   34                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   33                                                       
CONECT   42   40                                                            
CONECT   43   38                                                            
CONECT   44   36                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   14                                                            
CONECT   52   13   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0304411
HETATM    1  C1  UNL     1      12.854   2.963  -0.055  1.00  0.00           C  
HETATM    2  N1  UNL     1      12.346   1.708   0.429  1.00  0.00           N  
HETATM    3  C2  UNL     1      10.977   1.410   0.296  1.00  0.00           C  
HETATM    4  N2  UNL     1      10.085   2.246  -0.272  1.00  0.00           N  
HETATM    5  C3  UNL     1       8.779   1.923  -0.382  1.00  0.00           C  
HETATM    6  N3  UNL     1       8.276   0.758   0.062  1.00  0.00           N  
HETATM    7  C4  UNL     1       9.146  -0.111   0.641  1.00  0.00           C  
HETATM    8  C5  UNL     1      10.486   0.208   0.759  1.00  0.00           C  
HETATM    9  N4  UNL     1      11.049  -0.857   1.369  1.00  0.00           N  
HETATM   10  C6  UNL     1      10.095  -1.774   1.607  1.00  0.00           C  
HETATM   11  N5  UNL     1       8.903  -1.334   1.164  1.00  0.00           N  
HETATM   12  C7  UNL     1       7.633  -1.997   1.221  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.656  -1.263   1.894  1.00  0.00           O  
HETATM   14  C8  UNL     1       5.503  -1.966   1.552  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.247  -1.271   2.021  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.171  -2.065   1.622  1.00  0.00           O  
HETATM   17  P1  UNL     1       1.687  -1.399   2.087  1.00  0.00           P  
HETATM   18  O3  UNL     1       1.157  -2.073   3.356  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.799   0.241   2.397  1.00  0.00           O1-
HETATM   20  O5  UNL     1       0.512  -1.651   0.897  1.00  0.00           O  
HETATM   21  P2  UNL     1      -0.624  -0.416   0.834  1.00  0.00           P  
HETATM   22  O6  UNL     1      -1.953  -0.889   1.433  1.00  0.00           O  
HETATM   23  O7  UNL     1      -0.086   0.973   1.615  1.00  0.00           O1-
HETATM   24  O8  UNL     1      -0.916  -0.043  -0.768  1.00  0.00           O  
HETATM   25  P3  UNL     1      -1.548   1.530  -0.916  1.00  0.00           P  
HETATM   26  O9  UNL     1      -1.681   1.914  -2.370  1.00  0.00           O  
HETATM   27  O10 UNL     1      -0.476   2.602  -0.198  1.00  0.00           O1-
HETATM   28  O11 UNL     1      -3.064   1.569  -0.151  1.00  0.00           O  
HETATM   29  C10 UNL     1      -3.980   0.852  -0.923  1.00  0.00           C  
HETATM   30  C11 UNL     1      -5.305   0.910  -0.214  1.00  0.00           C  
HETATM   31  O12 UNL     1      -6.308   0.235  -0.877  1.00  0.00           O  
HETATM   32  C12 UNL     1      -7.452   0.699  -0.210  1.00  0.00           C  
HETATM   33  N6  UNL     1      -8.659   0.252  -0.858  1.00  0.00           N  
HETATM   34  C13 UNL     1      -8.895  -0.002  -2.154  1.00  0.00           C  
HETATM   35  N7  UNL     1     -10.173  -0.401  -2.319  1.00  0.00           N1+
HETATM   36  C14 UNL     1     -10.722  -0.745  -3.600  1.00  0.00           C  
HETATM   37  C15 UNL     1     -10.744  -0.396  -1.108  1.00  0.00           C  
HETATM   38  C16 UNL     1     -12.001  -0.703  -0.681  1.00  0.00           C  
HETATM   39  O13 UNL     1     -12.855  -1.074  -1.521  1.00  0.00           O  
HETATM   40  N8  UNL     1     -12.283  -0.599   0.631  1.00  0.00           N  
HETATM   41  C17 UNL     1     -11.402  -0.209   1.551  1.00  0.00           C  
HETATM   42  N9  UNL     1     -11.693  -0.098   2.929  1.00  0.00           N  
HETATM   43  N10 UNL     1     -10.157   0.095   1.119  1.00  0.00           N  
HETATM   44  C18 UNL     1      -9.814   0.010  -0.181  1.00  0.00           C  
HETATM   45  C19 UNL     1      -7.268   2.201  -0.327  1.00  0.00           C  
HETATM   46  O14 UNL     1      -7.643   2.651  -1.598  1.00  0.00           O  
HETATM   47  C20 UNL     1      -5.769   2.345  -0.209  1.00  0.00           C  
HETATM   48  O15 UNL     1      -5.501   2.951   1.020  1.00  0.00           O  
HETATM   49  C21 UNL     1       5.604  -1.973   0.037  1.00  0.00           C  
HETATM   50  O16 UNL     1       4.770  -2.928  -0.533  1.00  0.00           O  
HETATM   51  C22 UNL     1       7.069  -2.320  -0.137  1.00  0.00           C  
HETATM   52  O17 UNL     1       7.661  -1.580  -1.152  1.00  0.00           O  
HETATM   53  C23 UNL     1       8.112  -2.458  -2.136  1.00  0.00           C  
HETATM   54  H1  UNL     1      12.821   2.973  -1.170  1.00  0.00           H  
HETATM   55  H2  UNL     1      13.906   3.143   0.221  1.00  0.00           H  
HETATM   56  H3  UNL     1      12.196   3.825   0.254  1.00  0.00           H  
HETATM   57  H4  UNL     1      12.983   1.033   0.872  1.00  0.00           H  
HETATM   58  H5  UNL     1       8.144   2.679  -0.862  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.262  -2.745   2.094  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.753  -2.952   1.773  1.00  0.00           H  
HETATM   61  H8  UNL     1       5.580  -2.966   1.988  1.00  0.00           H  
HETATM   62  H9  UNL     1       4.295  -1.223   3.127  1.00  0.00           H  
HETATM   63  H10 UNL     1       4.173  -0.281   1.569  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.595  -0.209  -0.931  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.103   1.244  -1.934  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.271   0.558   0.818  1.00  0.00           H  
HETATM   67  H14 UNL     1      -7.452   0.404   0.853  1.00  0.00           H  
HETATM   68  H15 UNL     1      -8.147   0.106  -2.930  1.00  0.00           H  
HETATM   69  H16 UNL     1     -11.763  -1.061  -3.584  1.00  0.00           H  
HETATM   70  H17 UNL     1     -10.144  -1.571  -4.095  1.00  0.00           H  
HETATM   71  H18 UNL     1     -10.647   0.114  -4.327  1.00  0.00           H  
HETATM   72  H19 UNL     1     -13.250  -0.837   0.949  1.00  0.00           H  
HETATM   73  H20 UNL     1     -12.184   0.735   3.295  1.00  0.00           H  
HETATM   74  H21 UNL     1     -11.418  -0.848   3.585  1.00  0.00           H  
HETATM   75  H22 UNL     1      -7.808   2.766   0.434  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.091   2.224  -2.302  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.316   2.875  -1.061  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.674   2.514   1.375  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.361  -0.950  -0.299  1.00  0.00           H  
HETATM   80  H27 UNL     1       3.996  -2.446  -0.913  1.00  0.00           H  
HETATM   81  H28 UNL     1       7.105  -3.406  -0.366  1.00  0.00           H  
HETATM   82  H29 UNL     1       8.595  -1.940  -2.977  1.00  0.00           H  
HETATM   83  H30 UNL     1       8.830  -3.152  -1.648  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.260  -3.091  -2.501  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   58
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   59
CONECT   11   12
CONECT   12   13   51   60
CONECT   13   14
CONECT   14   15   49   61
CONECT   15   16   62   63
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   64   65
CONECT   30   31   47   66
CONECT   31   32
CONECT   32   33   45   67
CONECT   33   34   44
CONECT   34   35   35   68
CONECT   35   36   37
CONECT   36   69   70   71
CONECT   37   38   44   44
CONECT   38   39   39   40
CONECT   40   41   72
CONECT   41   42   43   43
CONECT   42   73   74
CONECT   43   44
CONECT   45   46   47   75
CONECT   46   76
CONECT   47   48   77
CONECT   48   78
CONECT   49   50   51   79
CONECT   50   80
CONECT   51   52   81
CONECT   52   53
CONECT   53   82   83   84
END

HMDB0304411
     RDKit          3D
m7G(5')pppm6Am
 84 89  0  0  0  0  0  0  0  0999 V2000
   12.8536    2.9627   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3461    1.7084    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774    1.4103    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855    2.2456   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.9227   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756    0.7577    0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -0.1107    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    0.2083    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495   -0.8570    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946   -1.7741    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -1.3337    1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -1.9970    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -1.2634    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -1.9656    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -1.2707    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.0649    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.3989    2.0866 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1574   -2.0728    3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    0.2413    2.3974 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5119   -1.6507    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.4160    0.8339 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9525   -0.8889    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    0.9734    1.6152 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9163   -0.0431   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.5298   -0.9165 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6806    1.9144   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.6021   -0.1984 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0645    1.5686   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    0.8520   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    0.9100   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.2354   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.6986   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6585    0.2520   -0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952   -0.0024   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1730   -0.4009   -2.3191 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.7218   -0.7448   -3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7444   -0.3957   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0011   -0.7034   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8552   -1.0740   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2828   -0.5988    0.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4016   -0.2089    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6928   -0.0977    2.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1565    0.0948    1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.0097   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    2.2012   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6427    2.6513   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.3448   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010    2.9510    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -1.9726    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -2.9284   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -2.3196   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -1.5801   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.4580   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212    2.9731   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    3.1431    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1963    3.8253    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9830    1.0327    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437    2.6792   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -2.7446    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533   -2.9517    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.9661    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.2228    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.2812    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -0.2090   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.2440   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    0.5577    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    0.4037    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    0.1062   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631   -1.0609   -3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441   -1.5712   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6466    0.1138   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2504   -0.8374    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842    0.7351    3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4178   -0.8477    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    2.7659    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    2.2244   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    2.8748   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    2.5137    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.9497   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -2.4464   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -3.4062   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -1.9399   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -3.1523   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596   -3.0915   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 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  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  8  3  1  0
 51 12  1  0
 11  7  1  0
 47 30  1  0
 44 33  1  0
 44 37  2  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
 10 59  1  0
 12 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  0
 46 76  1  0
 47 77  1  0
 48 78  1  0
 49 79  1  0
 50 80  1  0
 51 81  1  0
 53 82  1  0
 53 83  1  0
 53 84  1  0
M  CHG  4  19  -1  23  -1  27  -1  35   1
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₃₁N₁₀O₁₇P₃

Average Molecular Weight

812.476

Monoisotopic Molecular Weight

812.109247732

IUPAC Name

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

Traditional Name

2-amino-9-{3,4-dihydroxy-5-[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl}methyl phosphonato)oxyphosphinato]oxyphosphinato}oxy)methyl]oxolan-2-yl}-7-methyl-6-oxo-1H-purin-7-ium

CAS Registry Number

Not Available

SMILES

CNC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=[N+](C)C5=C4N=C(N)NC5=O)C(O)C3OC)C2=NC=N1

InChI Identifier

InChI=1S/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p-2

InChI Key

JKXBDMASZFWFPA-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine ribonucleoside triphosphate
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrimidine
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary alcohol
Dialkyl ether
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Secondary amine
Alcohol
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-8629 )

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	-0.99	ALOGPS
logP	-11	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	377.61 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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]+	250.98	32859911
AllCCS	[M+H-H2O]+	250.938	32859911
AllCCS	[M+Na]+	250.956	32859911
AllCCS	[M+NH4]+	250.969	32859911
AllCCS	[M-H]-	230.527	32859911
AllCCS	[M+Na-2H]-	232.713	32859911
AllCCS	[M+HCOO]-	235.232	32859911
DeepCCS	[M+H]+	247.765	30932474
DeepCCS	[M-H]-	246.111	30932474
DeepCCS	[M-2H]-	280.147	30932474
DeepCCS	[M+Na]+	253.921	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

FDB030986

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

Not Available

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 m7G(5')pppm6Am (HMDB0304411)

MOL for HMDB0304411 (m7G(5')pppm6Am)

3D MOL for HMDB0304411 (m7G(5')pppm6Am)

3D SDF for HMDB0304411 (m7G(5')pppm6Am)

3D-SDF for HMDB0304411 (m7G(5')pppm6Am)

PDB for HMDB0304411 (m7G(5')pppm6Am)

3D PDB for HMDB0304411 (m7G(5')pppm6Am)

SMILES for HMDB0304411 (m7G(5')pppm6Am)

INCHI for HMDB0304411 (m7G(5')pppm6Am)

Structure for HMDB0304411 (m7G(5')pppm6Am)

3D Structure for HMDB0304411 (m7G(5')pppm6Am)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices