MiMeDB: Showing metabocard for 3',3'-cGAMP (MMDBc0054254)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:01:42 UTC

Update Date

2024-04-30 20:52:14 UTC

Metabolite ID

MMDBc0054254

Metabolite Identification

Common Name

3',3'-cGAMP

Description

cyclic GMP-AMP belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. cyclic GMP-AMP is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05161318222D          

 45 51  0  0  0  0            999 V2000
    0.9475   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2356    1.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4599   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -2.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    2.4604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2841   -1.5478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    1.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2545   -4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2356    2.7154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7041    3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -5.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    3.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -4.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -3.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -4.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    4.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    4.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.8242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.9119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  2  0  0  0  0
 25  4  2  0  0  0  0
 25  8  1  0  0  0  0
 26  5  2  0  0  0  0
 26  9  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  2  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 18 29  1  6  0  0  0
 30  5  1  0  0  0  0
 30 16  1  0  0  0  0
 19 30  1  6  0  0  0
 10 31  1  1  0  0  0
 11 32  1  1  0  0  0
 33 17  1  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
  6 40  1  6  0  0  0
 40 18  1  0  0  0  0
  7 41  1  6  0  0  0
 41 19  1  0  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
 44 34  1  0  0  0  0
 44 35  2  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 36  1  0  0  0  0
 45 37  2  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
M  END

HMDB0060465
     RDKit          3D
cyclic GMP-AMP
 69 75  0  0  0  0  0  0  0  0999 V2000
   -8.6234    0.3429   -2.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295    0.2981   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1250    0.4039    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    0.3611    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6953    0.4731    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074    0.2049    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995    0.1234    2.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.0292    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.0505    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.1922    0.4647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2545   -1.2753    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.0882    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4060    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.1422    1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.1469    2.1716 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2255   -1.0296    2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.2287    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.2458    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.2920    0.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0810    0.6746   -0.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5337    1.7451   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.0241   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.2295   -2.2186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5536    2.2863   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.1405   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4239   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.3519   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0615    0.9615    0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4633    2.0948   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0546   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.5183   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1224   -1.0567   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -2.3477   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -2.5153   -0.7730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -1.3301   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399   -0.9382   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -1.9016   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    0.3588   -1.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.2534   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    0.8453   -1.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4201   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6947    0.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2527    0.4168    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    0.0926    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.1467   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676    0.2654   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    1.3454    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1211    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.2706   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.7949   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.5121    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -0.9342    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    0.9037    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    2.3861    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.0821   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    2.6643   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.3173   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.7983   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    0.8220    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1342    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.7874    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.2592    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -3.1606    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -2.7937   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -1.6929   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439    2.3026   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    1.3419    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    0.8315    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    0.0642   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  2  0
 28 10  1  0
 41 32  1  0
 27 12  1  0
 41 35  1  0
 42 19  1  0
  1 46  1  0
  5 47  1  0
  8 48  1  0
 10 49  1  6
 12 50  1  6
 13 51  1  0
 13 52  1  0
 17 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 25 58  1  0
 27 59  1  6
 28 60  1  1
 29 61  1  0
 31 62  1  1
 33 63  1  0
 37 64  1  0
 37 65  1  0
 39 66  1  0
 42 67  1  6
 43 68  1  0
 45 69  1  0
M  END


  Mrv0541 05161318222D          

 45 51  0  0  0  0            999 V2000
    0.9475   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2356    1.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4599   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -2.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    2.4604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2841   -1.5478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    1.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2545   -4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -3.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2356    2.7154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7041    3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -5.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    3.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -4.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -3.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -4.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    4.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    4.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.8242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.9119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  2  0  0  0  0
 25  4  2  0  0  0  0
 25  8  1  0  0  0  0
 26  5  2  0  0  0  0
 26  9  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  2  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 18 29  1  6  0  0  0
 30  5  1  0  0  0  0
 30 16  1  0  0  0  0
 19 30  1  6  0  0  0
 10 31  1  1  0  0  0
 11 32  1  1  0  0  0
 33 17  1  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
  6 40  1  6  0  0  0
 40 18  1  0  0  0  0
  7 41  1  6  0  0  0
 41 19  1  0  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
 44 34  1  0  0  0  0
 44 35  2  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 36  1  0  0  0  0
 45 37  2  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054254

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]4[C@H]3O)O[C@H]([C@@H]5O)N3C=NC4=C3NC(=N)N=C4O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
RFCBNSCSPXMEBK-INFSMZHSSA-N

> <FORMULA>
C20H24N10O13P2

> <MOLECULAR_WEIGHT>
674.4113

> <EXACT_MASS>
674.099953928

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.035293219493425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-9H-purin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-5.852629134916542

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1327767454763733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5313504010565184

> <JCHEM_PKA_STRONGEST_BASIC>
5.232984672011395

> <JCHEM_POLAR_SURFACE_AREA>
326.3500000000001

> <JCHEM_REFRACTIVITY>
152.5856

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060465
     RDKit          3D
cyclic GMP-AMP
 69 75  0  0  0  0  0  0  0  0999 V2000
   -8.6234    0.3429   -2.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295    0.2981   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1250    0.4039    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    0.3611    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6953    0.4731    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074    0.2049    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995    0.1234    2.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.0292    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.0505    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.1922    0.4647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2545   -1.2753    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.0882    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4060    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.1422    1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.1469    2.1716 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2255   -1.0296    2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.2287    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.2458    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.2920    0.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0810    0.6746   -0.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5337    1.7451   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.0241   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.2295   -2.2186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5536    2.2863   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.1405   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4239   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.3519   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0615    0.9615    0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4633    2.0948   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0546   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.5183   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1224   -1.0567   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -2.3477   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -2.5153   -0.7730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -1.3301   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399   -0.9382   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -1.9016   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    0.3588   -1.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.2534   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    0.8453   -1.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4201   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6947    0.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2527    0.4168    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    0.0926    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.1467   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676    0.2654   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    1.3454    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1211    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.2706   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.7949   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.5121    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -0.9342    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    0.9037    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    2.3861    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.0821   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    2.6643   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.3173   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.7983   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    0.8220    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1342    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.7874    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.2592    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -3.1606    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -2.7937   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -1.6929   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439    2.3026   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    1.3419    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    0.8315    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    0.0642   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  2  0
 28 10  1  0
 41 32  1  0
 27 12  1  0
 41 35  1  0
 42 19  1  0
  1 46  1  0
  5 47  1  0
  8 48  1  0
 10 49  1  6
 12 50  1  6
 13 51  1  0
 13 52  1  0
 17 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 25 58  1  0
 27 59  1  6
 28 60  1  1
 29 61  1  0
 31 62  1  1
 33 63  1  0
 37 64  1  0
 37 65  1  0
 39 66  1  0
 42 67  1  6
 43 68  1  0
 45 69  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.769  -1.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.070   1.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.809  -6.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.228  -7.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.610   7.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.799  -2.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.040   2.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858  -8.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.980   8.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.264  -4.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.575   4.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.264  -2.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.575   3.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.475  -9.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.858  -6.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.980   7.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.314   9.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.799  -4.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.040   5.069   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.648   7.009   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.475 -10.696   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.981   6.239   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.809  -8.386   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.475  -6.076   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.323  -8.861   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       6.516   9.025   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.314   6.239   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      10.648   8.549   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.323  -6.370   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.516   6.533   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       5.510  -5.334   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.329   5.498   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.314  10.859   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.454  -1.485   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.491  -2.966   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.385   1.648   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.347   3.130   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.448   0.237   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.390  -0.074   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.894  -3.659   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.945   3.823   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.770  -2.569   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.069   2.733   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0       6.915  -1.539   0.000  0.00  0.00           P+0
HETATM   45  P   UNK     0       1.924   1.702   0.000  0.00  0.00           P+0
CONECT    1    6   38                                                       
CONECT    2    7   39                                                       
CONECT    3   23   24                                                       
CONECT    4   25   29                                                       
CONECT    5   26   30                                                       
CONECT    6    1   12   40                                                  
CONECT    7    2   13   41                                                  
CONECT    8   14   15   25                                                  
CONECT    9   16   17   26                                                  
CONECT   10   12   18   31                                                  
CONECT   11   13   19   32                                                  
CONECT   12    6   10   42                                                  
CONECT   13    7   11   43                                                  
CONECT   14    8   21   23                                                  
CONECT   15    8   24   29                                                  
CONECT   16    9   27   30                                                  
CONECT   17    9   28   33                                                  
CONECT   18   10   29   40                                                  
CONECT   19   11   30   41                                                  
CONECT   20   22   27   28                                                  
CONECT   21   14                                                            
CONECT   22   20                                                            
CONECT   23    3   14                                                       
CONECT   24    3   15                                                       
CONECT   25    4    8                                                       
CONECT   26    5    9                                                       
CONECT   27   16   20                                                       
CONECT   28   17   20                                                       
CONECT   29    4   15   18                                                  
CONECT   30    5   16   19                                                  
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   17                                                            
CONECT   34   44                                                            
CONECT   35   44                                                            
CONECT   36   45                                                            
CONECT   37   45                                                            
CONECT   38    1   45                                                       
CONECT   39    2   44                                                       
CONECT   40    6   18                                                       
CONECT   41    7   19                                                       
CONECT   42   12   44                                                       
CONECT   43   13   45                                                       
CONECT   44   34   35   39   42                                             
CONECT   45   36   37   38   43                                             
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

COMPND    HMDB0060465
HETATM    1  N1  UNL     1      -8.623   0.343  -2.077  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.229   0.298  -0.854  1.00  0.00           C  
HETATM    3  N2  UNL     1      -9.125   0.404   0.145  1.00  0.00           N  
HETATM    4  C2  UNL     1      -8.747   0.361   1.433  1.00  0.00           C  
HETATM    5  O1  UNL     1      -9.695   0.473   2.419  1.00  0.00           O  
HETATM    6  C3  UNL     1      -7.407   0.205   1.712  1.00  0.00           C  
HETATM    7  N3  UNL     1      -6.699   0.123   2.861  1.00  0.00           N  
HETATM    8  C4  UNL     1      -5.397  -0.029   2.552  1.00  0.00           C  
HETATM    9  N4  UNL     1      -5.227  -0.050   1.233  1.00  0.00           N  
HETATM   10  C5  UNL     1      -4.023  -0.192   0.465  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.255  -1.275   0.866  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.974  -1.088   0.420  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.983  -1.406   1.543  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.299  -1.142   1.130  1.00  0.00           O  
HETATM   15  P1  UNL     1       1.163  -0.147   2.172  1.00  0.00           P  
HETATM   16  O4  UNL     1       2.226  -1.030   2.835  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.085   0.229   3.457  1.00  0.00           O  
HETATM   18  O6  UNL     1       1.710   1.246   1.556  1.00  0.00           O  
HETATM   19  C8  UNL     1       2.540   1.292   0.514  1.00  0.00           C  
HETATM   20  C9  UNL     1       2.081   0.675  -0.767  1.00  0.00           C  
HETATM   21  C10 UNL     1       1.534   1.745  -1.721  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.240   2.024  -1.243  1.00  0.00           O  
HETATM   23  P2  UNL     1      -0.872   1.229  -2.219  1.00  0.00           P  
HETATM   24  O8  UNL     1      -1.554   2.286  -3.076  1.00  0.00           O  
HETATM   25  O9  UNL     1      -0.122   0.140  -3.281  1.00  0.00           O  
HETATM   26  O10 UNL     1      -2.057   0.424  -1.368  1.00  0.00           O  
HETATM   27  C11 UNL     1      -1.831   0.352  -0.008  1.00  0.00           C  
HETATM   28  C12 UNL     1      -3.062   0.962   0.671  1.00  0.00           C  
HETATM   29  O11 UNL     1      -3.463   2.095  -0.003  1.00  0.00           O  
HETATM   30  O12 UNL     1       3.206   0.055  -1.338  1.00  0.00           O  
HETATM   31  C13 UNL     1       3.837  -0.518  -0.208  1.00  0.00           C  
HETATM   32  N5  UNL     1       5.122  -1.057  -0.528  1.00  0.00           N  
HETATM   33  C14 UNL     1       5.488  -2.348  -0.378  1.00  0.00           C  
HETATM   34  N6  UNL     1       6.762  -2.515  -0.773  1.00  0.00           N  
HETATM   35  C15 UNL     1       7.215  -1.330  -1.177  1.00  0.00           C  
HETATM   36  C16 UNL     1       8.440  -0.938  -1.674  1.00  0.00           C  
HETATM   37  N7  UNL     1       9.467  -1.902  -1.817  1.00  0.00           N  
HETATM   38  N8  UNL     1       8.578   0.359  -1.996  1.00  0.00           N  
HETATM   39  C17 UNL     1       7.583   1.253  -1.850  1.00  0.00           C  
HETATM   40  N9  UNL     1       6.397   0.845  -1.363  1.00  0.00           N  
HETATM   41  C18 UNL     1       6.187  -0.420  -1.023  1.00  0.00           C  
HETATM   42  C19 UNL     1       3.906   0.695   0.700  1.00  0.00           C  
HETATM   43  O13 UNL     1       4.253   0.417   1.985  1.00  0.00           O  
HETATM   44  C20 UNL     1      -6.456   0.093   0.701  1.00  0.00           C  
HETATM   45  N10 UNL     1      -6.931   0.147  -0.569  1.00  0.00           N  
HETATM   46  H1  UNL     1      -7.968   0.265  -2.884  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.949   1.345   2.845  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.603  -0.121   3.267  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.226  -0.271  -0.605  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.779  -1.795  -0.415  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.066  -2.512   1.703  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.278  -0.934   2.484  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.564   0.904   3.090  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.728   2.386   0.281  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.311  -0.082  -0.684  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.134   2.664  -1.664  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.474   1.317  -2.729  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.421  -0.798  -3.122  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.905   0.822   0.324  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.869   1.134   1.749  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.710   2.787   0.676  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.187  -1.259   0.270  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.867  -3.161   0.004  1.00  0.00           H  
HETATM   64  H19 UNL     1       9.285  -2.794  -2.291  1.00  0.00           H  
HETATM   65  H20 UNL     1      10.411  -1.693  -1.434  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.744   2.303  -2.127  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.723   1.342   0.264  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.120   0.831   2.267  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.233   0.064  -1.334  1.00  0.00           H  
CONECT    1    2    2   46
CONECT    2    3   45
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   47
CONECT    6    7   44   44
CONECT    7    8    8
CONECT    8    9   48
CONECT    9   10   44
CONECT   10   11   28   49
CONECT   11   12
CONECT   12   13   27   50
CONECT   13   14   51   52
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   53
CONECT   18   19
CONECT   19   20   42   54
CONECT   20   21   30   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   58
CONECT   26   27
CONECT   27   28   59
CONECT   28   29   60
CONECT   29   61
CONECT   30   31
CONECT   31   32   42   62
CONECT   32   33   41
CONECT   33   34   34   63
CONECT   34   35
CONECT   35   36   36   41
CONECT   36   37   38
CONECT   37   64   65
CONECT   38   39   39
CONECT   39   40   66
CONECT   40   41   41
CONECT   42   43   67
CONECT   43   68
CONECT   44   45
CONECT   45   69
END

HMDB0060465
     RDKit          3D
cyclic GMP-AMP
 69 75  0  0  0  0  0  0  0  0999 V2000
   -8.6234    0.3429   -2.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295    0.2981   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1250    0.4039    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    0.3611    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6953    0.4731    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074    0.2049    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995    0.1234    2.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.0292    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.0505    1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.1922    0.4647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2545   -1.2753    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.0882    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4060    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.1422    1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.1469    2.1716 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2255   -1.0296    2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.2287    3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.2458    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.2920    0.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0810    0.6746   -0.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5337    1.7451   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.0241   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.2295   -2.2186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5536    2.2863   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.1405   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4239   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.3519   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0615    0.9615    0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4633    2.0948   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0546   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.5183   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1224   -1.0567   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -2.3477   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -2.5153   -0.7730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -1.3301   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399   -0.9382   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -1.9016   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    0.3588   -1.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.2534   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    0.8453   -1.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4201   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.6947    0.7002 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2527    0.4168    1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    0.0926    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.1467   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676    0.2654   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    1.3454    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -0.1211    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.2706   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.7949   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.5121    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -0.9342    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    0.9037    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    2.3861    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.0821   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    2.6643   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.3173   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.7983   -3.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    0.8220    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1342    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.7874    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.2592    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -3.1606    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -2.7937   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -1.6929   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439    2.3026   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    1.3419    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    0.8315    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    0.0642   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  2  0
 28 10  1  0
 41 32  1  0
 27 12  1  0
 41 35  1  0
 42 19  1  0
  1 46  1  0
  5 47  1  0
  8 48  1  0
 10 49  1  6
 12 50  1  6
 13 51  1  0
 13 52  1  0
 17 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 25 58  1  0
 27 59  1  6
 28 60  1  1
 29 61  1  0
 31 62  1  1
 33 63  1  0
 37 64  1  0
 37 65  1  0
 39 66  1  0
 42 67  1  6
 43 68  1  0
 45 69  1  0
M  END

Synonyms

Value	Source
3',5'-Cyclic GMP-AMP	ChEBI
c[g(3',5')PA(3',5')p]	ChEBI
Cyclic guanosine monophosphate-adenosine monophosphate	HMDB
Cyclic GMP-AMP	ChEBI

Molecular Formula

C₂₀H₂₄N₁₀O₁₃P₂

Average Mass

674.4113

Monoisotopic Mass

674.099953928

IUPAC Name

(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-9H-purin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione

Traditional Name

(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-17-(6-hydroxy-2-imino-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.3.0.0⁶,¹⁰]octadecane-3,12-dione

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]4[C@H]3O)O[C@H]([C@@H]5O)N3C=NC4=C3NC(=N)N=C4O)C2=NC=N1

InChI Identifier

InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

InChI Key

RFCBNSCSPXMEBK-INFSMZHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Octose monosaccharide
Monosaccharide phosphate
Glycerone phosphate
Monoalkyl phosphate
Sugar acid
Acyloin
Beta-hydroxy ketone
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

D-fructose 1-phosphate (CHEBI:18105 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.63 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-5.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	5.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	326.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.59 m³·mol⁻¹	ChemAxon
Polarizability	59.04 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-0319301000-0466348f50e6b25729c4	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900002000-500d12b8f6a2b29fb675	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0900000000-621bf6b5958fba42a56d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-0900000000-db0aaf099bc43157bfe1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fl0-0900006000-8179017d1e14a0ce3aa1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-0900000000-046bf98314f0af856365	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1900000000-632e05e32dc84b550b91	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fb9-0800009000-fc0c083268395937e122	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-1216c13c790913404c23	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0900001000-bd55df92f9536dc82210	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0400009000-2b3d59fd6896b5caf843	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-0800019000-812b8ac2a8bdc2a6f211	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-1900212000-5ecec1e36632bfe46595	2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0196709	Cyclic GMP-AMP synthase	Unknown	Q8N884

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	1	Human
Bacteria	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0060465

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

11181459

PDB ID

Not Available

ChEBI ID

71580

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for 3',3'-cGAMP (MMDBc0054254)

MOL for #<Metabolite:0x00007fecf11101f8>

3D MOL for #<Metabolite:0x00007fecf11101f8>

3D SDF for #<Metabolite:0x00007fecf11101f8>

3D-SDF for #<Metabolite:0x00007fecf11101f8>

PDB for #<Metabolite:0x00007fecf11101f8>

3D PDB for #<Metabolite:0x00007fecf11101f8>

SMILES for #<Metabolite:0x00007fecf11101f8>

INCHI for #<Metabolite:0x00007fecf11101f8>

Structure for #<Metabolite:0x00007fecf11101f8>

3D Structure for #<Metabolite:0x00007fecf11101f8>