Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:03:01 UTC

Update Date

2021-09-24 20:03:01 UTC

HMDB ID

HMDB0304854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gallium 68 Psma-11

Description

Gallium 68 Psma-11, also known as 68ga-psma or 68 ga-psma-i and T, belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review a significant number of articles have been published on Gallium 68 Psma-11.

Structure

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

  Mrv1652309242122032D          

 69 68  0  0  1  0            999 V2000
   38.5814   -6.6000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   42.8683   -7.4250    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.8670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.4393   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   40.0104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 38 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 36 63  2  0  0  0  0
 31 63  1  0  0  0  0
 13 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
  8 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  CHG  6   1   1   2   3  35  -1  44  -1  58  -1  61  -1
M  ISO  1   2  68
M  END

HMDB0304854
     RDKit          3D
Gallium 68 Psma-11
127126  0  0  0  0  0  0  0  0999 V2000
    8.4011    0.0227   -5.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -0.3530   -4.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -1.6859   -3.9409 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.4031    0.7024   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677    0.0745   -2.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.3023   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    0.8750   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.5085   -0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.1120   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.2195   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    2.3787   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    0.8437   -3.2688 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5462    0.5864    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5579    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -0.3010    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.2078    2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.0504    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -1.0455    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.1761    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.7693    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.7205   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -1.4440   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    0.0216   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.0819    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.3461    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    0.1912    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.0616    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.4711    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.4993    1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750    0.3086    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -1.0731    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077   -1.2079   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -0.0784   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6862    0.4767   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7917   -0.4860   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7051   -0.3466   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4968    0.6384    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8345   -1.1715   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6147   -0.7659    0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0473   -0.5143    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0679    0.5410   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3511    1.2377   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2911    2.5426   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5752    0.6698   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2902   -1.4548    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1101   -2.7784    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1473   -0.9358    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930    1.6961   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0986    1.8841   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055    2.6439   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.8652    3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    1.7147    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    1.6144    2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    2.4693    2.8856 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6491    0.9517   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    0.0239   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042    0.3054    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9119   -0.5043    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6240   -0.2731    2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    0.7443    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574    0.2798    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9654    0.8492   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3144   -0.6752    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3253   -1.6516    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487   -1.9804   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275   -1.1204   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880   -1.3434   -2.4801 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ga  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0 15  0  0  0  0  0  0
    8.7676    1.5615   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    1.0414   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.0609   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305   -0.8259   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    1.3641   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.6668   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.7285   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.2003   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -0.5553    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    1.1659    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -1.1859    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.6256    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.0743    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.0168    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.7251   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.1436   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -2.0598    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.8700   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2084   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.3730   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.0805   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.2443   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.7588    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    2.1610    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7245    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    0.4652    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    0.8663    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815    0.9232    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    0.9476   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -1.4121    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8173    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568   -1.3504   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -2.1590   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6155    0.7180   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -0.4306   -3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7009    0.8913   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8652   -1.2124   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0297   -1.9657   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2324    0.3444    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6475   -0.2851    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4237   -1.4699    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9847   -0.0342   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    1.2076   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7732   -0.2932   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5037   -0.1360    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    2.6656   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.9505    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    2.5207    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    1.5571   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    1.6400   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584    1.2011    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400   -1.1885    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    0.1066    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620    1.7221    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161    0.6957    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -1.2442   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0612   -2.3285    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -2.8426   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 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  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 34 48  1  0
 48 49  2  0
 48 50  1  0
 16 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
  5 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 58 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 53 14  1  0
 66 56  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  9 76  1  0
  9 77  1  0
 13 78  1  0
 13 79  1  0
 15 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  1
 35106  1  0
 38107  1  0
 39108  1  1
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 44113  1  0
 47114  1  0
 50115  1  0
 51116  1  0
 52117  1  0
 55118  1  0
 55119  1  0
 57120  1  0
 59121  1  0
 59122  1  0
 60123  1  0
 60124  1  0
 63125  1  0
 64126  1  0
 65127  1  0
M  CHG  6   3  -1  12  -1  54  -1  67  -1  68   3  69   1
M  ISO  1  68  68
M  END

  Mrv1652309242122032D          

 69 68  0  0  1  0            999 V2000
   38.5814   -6.6000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   42.8683   -7.4250    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.8670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.4393   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   40.0104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 38 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 36 63  2  0  0  0  0
 31 63  1  0  0  0  0
 13 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
  8 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  CHG  6   1   1   2   3  35  -1  44  -1  58  -1  61  -1
M  ISO  1   2  68
M  END
> <DATABASE_ID>
HMDB0304854

> <DATABASE_NAME>
hmdb

> <SMILES>
[H+].[68Ga+3].OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC1=CC=C([O-])C(CN(CCN(CC([O-])=O)CC2=CC(CCC(O)=O)=CC=C2[O-])CC([O-])=O)=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2

> <INCHI_KEY>
AEBYHKKMCWUMKX-LNTZDJBBSA-K

> <FORMULA>
C44H59GaN6O17

> <MOLECULAR_WEIGHT>
1011.909

> <EXACT_MASS>
1011.321652961

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
96.84184174014678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(68Ga)gallium(3+) ion hydrogen 2-{[(5-{2-[(5-{[(5S)-5-carboxy-5-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)pentyl]carbamoyl}pentyl)carbamoyl]ethyl}-2-oxidophenyl)methyl][2-({[5-(2-carboxyethyl)-2-oxidophenyl]methyl}(carboxymethyl)amino)ethyl]amino}acetate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.214912431333334

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.374668869247173

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9416633876059457

> <JCHEM_PKA_STRONGEST_BASIC>
-6.530078240508002

> <JCHEM_POLAR_SURFACE_AREA>
381.39

> <JCHEM_REFRACTIVITY>
278.4110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(68Ga)gallium(3+) ion hydrogen {[(5-{2-[(5-{[(5S)-5-carboxy-5-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)pentyl]carbamoyl}pentyl)carbamoyl]ethyl}-2-oxidophenyl)methyl][2-({[5-(2-carboxyethyl)-2-oxidophenyl]methyl}(carboxymethyl)amino)ethyl]amino}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304854
     RDKit          3D
Gallium 68 Psma-11
127126  0  0  0  0  0  0  0  0999 V2000
    8.4011    0.0227   -5.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -0.3530   -4.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -1.6859   -3.9409 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.4031    0.7024   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677    0.0745   -2.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.3023   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    0.8750   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.5085   -0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.1120   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.2195   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    2.3787   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    0.8437   -3.2688 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5462    0.5864    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5579    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -0.3010    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.2078    2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.0504    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -1.0455    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.1761    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.7693    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.7205   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -1.4440   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    0.0216   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.0819    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.3461    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    0.1912    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.0616    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.4711    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.4993    1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750    0.3086    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -1.0731    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077   -1.2079   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -0.0784   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6862    0.4767   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7917   -0.4860   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7051   -0.3466   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4968    0.6384    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8345   -1.1715   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6147   -0.7659    0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0473   -0.5143    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0679    0.5410   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3511    1.2377   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2911    2.5426   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5752    0.6698   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2902   -1.4548    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1101   -2.7784    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1473   -0.9358    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930    1.6961   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0986    1.8841   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055    2.6439   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.8652    3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    1.7147    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    1.6144    2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    2.4693    2.8856 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6491    0.9517   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    0.0239   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042    0.3054    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9119   -0.5043    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6240   -0.2731    2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    0.7443    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574    0.2798    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9654    0.8492   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3144   -0.6752    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3253   -1.6516    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487   -1.9804   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275   -1.1204   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880   -1.3434   -2.4801 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ga  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0 15  0  0  0  0  0  0
    8.7676    1.5615   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    1.0414   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.0609   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305   -0.8259   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    1.3641   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.6668   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.7285   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.2003   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -0.5553    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    1.1659    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -1.1859    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.6256    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.0743    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.0168    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.7251   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.1436   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -2.0598    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.8700   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2084   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.3730   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.0805   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.2443   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.7588    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    2.1610    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7245    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    0.4652    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    0.8663    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815    0.9232    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    0.9476   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -1.4121    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8173    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568   -1.3504   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -2.1590   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6155    0.7180   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -0.4306   -3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7009    0.8913   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8652   -1.2124   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0297   -1.9657   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2324    0.3444    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6475   -0.2851    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4237   -1.4699    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9847   -0.0342   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    1.2076   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7732   -0.2932   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5037   -0.1360    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    2.6656   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.9505    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    2.5207    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    1.5571   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    1.6400   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584    1.2011    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400   -1.1885    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    0.1066    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620    1.7221    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161    0.6957    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -1.2442   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0612   -2.3285    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -2.8426   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 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  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 34 48  1  0
 48 49  2  0
 48 50  1  0
 16 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
  5 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 58 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 53 14  1  0
 66 56  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  9 76  1  0
  9 77  1  0
 13 78  1  0
 13 79  1  0
 15 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  1
 35106  1  0
 38107  1  0
 39108  1  1
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 44113  1  0
 47114  1  0
 50115  1  0
 51116  1  0
 52117  1  0
 55118  1  0
 55119  1  0
 57120  1  0
 59121  1  0
 59122  1  0
 60123  1  0
 60124  1  0
 63125  1  0
 64126  1  0
 65127  1  0
M  CHG  6   3  -1  12  -1  54  -1  67  -1  68   3  69   1
M  ISO  1  68  68
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  H   UNK     0      72.019 -12.320   0.000  0.00  0.00           H+1
HETATM    2 Ga   UNK     0      80.021 -13.860   0.000  0.00  0.00          Ga+3
HETATM    3  O   UNK     0      36.009  -8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      37.343  -6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      38.677  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.010  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.344  -8.470   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      42.678  -7.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      44.011  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      44.011 -10.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      45.345  -7.700   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      53.347  -7.700   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      54.681  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      54.681 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      56.015  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.348  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      58.682  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.016  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.349  -7.700   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      62.683  -8.470   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      64.017  -6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      65.350  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.684  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.018  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.018 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      69.351 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      70.685 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      72.019 -10.780   0.000  0.00  0.00           O-1
HETATM   36  C   UNK     0      70.685  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      72.019  -7.700   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      73.352  -8.470   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      73.352 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.686 -10.780   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      74.686 -12.320   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      76.020 -13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      77.353 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      78.687 -13.090   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      77.353 -10.780   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      73.352 -13.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      73.352 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      74.686 -15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      74.686 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      76.020 -17.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      77.353 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      77.353 -15.400   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      76.020 -14.630   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      78.687 -14.630   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      73.352 -17.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      72.019 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      72.019 -15.400   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      70.685 -14.630   0.000  0.00  0.00           O-1
HETATM   59  C   UNK     0      74.686  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      74.686  -6.160   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      73.352  -5.390   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      76.020  -5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      69.351  -7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      46.679 -10.010   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      48.012 -10.780   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      45.345 -10.780   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      41.344 -10.010   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      42.678 -10.780   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      40.010 -10.780   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   67                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   64                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   63                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   63                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   59                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   47   58                                                  
CONECT   58   57                                                            
CONECT   59   38   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   36   31                                                       
CONECT   64   13   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67    8   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

COMPND    HMDB0304854
HETATM    1  O1  UNL     1       8.401   0.023  -5.390  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.822  -0.353  -4.240  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.689  -1.686  -3.941  1.00  0.00           O1-
HETATM    4  C2  UNL     1       9.403   0.702  -3.373  1.00  0.00           C  
HETATM    5  N1  UNL     1       9.768   0.075  -2.099  1.00  0.00           N  
HETATM    6  C3  UNL     1       8.571  -0.302  -1.401  1.00  0.00           C  
HETATM    7  C4  UNL     1       7.789   0.875  -0.967  1.00  0.00           C  
HETATM    8  N2  UNL     1       6.496   0.509  -0.412  1.00  0.00           N  
HETATM    9  C5  UNL     1       5.546   0.112  -1.304  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.121   1.220  -2.271  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.534   2.379  -2.162  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.249   0.844  -3.269  1.00  0.00           O1-
HETATM   13  C7  UNL     1       6.546   0.586   0.967  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.244   0.558   1.711  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.238  -0.301   1.451  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.020  -0.208   2.069  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.835  -1.050   1.913  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.373  -1.046   0.443  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.059  -1.176   0.375  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.720  -0.769   1.360  1.00  0.00           O  
HETATM   21  N3  UNL     1      -0.728  -1.720  -0.831  1.00  0.00           N  
HETATM   22  C14 UNL     1      -2.202  -1.444  -0.515  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.167   0.022  -0.493  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.963   1.082   0.017  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.172   1.346   1.439  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.934   0.191   2.185  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.147   0.062   1.365  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.038  -0.471   0.186  1.00  0.00           O  
HETATM   29  N4  UNL     1      -6.457   0.499   1.703  1.00  0.00           N  
HETATM   30  C20 UNL     1      -7.375   0.309   0.560  1.00  0.00           C  
HETATM   31  C21 UNL     1      -7.659  -1.073   0.211  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.808  -1.208  -1.312  1.00  0.00           C  
HETATM   33  C23 UNL     1      -8.421  -0.078  -2.004  1.00  0.00           C  
HETATM   34  C24 UNL     1      -9.686   0.477  -1.603  1.00  0.00           C  
HETATM   35  N5  UNL     1     -10.792  -0.486  -1.587  1.00  0.00           N  
HETATM   36  C25 UNL     1     -11.705  -0.347  -0.522  1.00  0.00           C  
HETATM   37  O7  UNL     1     -11.497   0.638   0.314  1.00  0.00           O  
HETATM   38  N6  UNL     1     -12.835  -1.172  -0.254  1.00  0.00           N  
HETATM   39  C26 UNL     1     -13.615  -0.766   0.915  1.00  0.00           C  
HETATM   40  C27 UNL     1     -15.047  -0.514   0.600  1.00  0.00           C  
HETATM   41  C28 UNL     1     -15.068   0.541  -0.474  1.00  0.00           C  
HETATM   42  C29 UNL     1     -16.351   1.238  -0.557  1.00  0.00           C  
HETATM   43  O8  UNL     1     -16.291   2.543  -0.545  1.00  0.00           O  
HETATM   44  O9  UNL     1     -17.575   0.670  -0.644  1.00  0.00           O  
HETATM   45  C30 UNL     1     -13.290  -1.455   2.137  1.00  0.00           C  
HETATM   46  O10 UNL     1     -13.110  -2.778   2.089  1.00  0.00           O  
HETATM   47  O11 UNL     1     -13.147  -0.936   3.383  1.00  0.00           O  
HETATM   48  C31 UNL     1      -9.993   1.696  -2.380  1.00  0.00           C  
HETATM   49  O12 UNL     1     -11.099   1.884  -2.903  1.00  0.00           O  
HETATM   50  O13 UNL     1      -9.005   2.644  -2.526  1.00  0.00           O  
HETATM   51  C32 UNL     1       2.917   0.865   3.009  1.00  0.00           C  
HETATM   52  C33 UNL     1       3.951   1.715   3.266  1.00  0.00           C  
HETATM   53  C34 UNL     1       5.159   1.614   2.637  1.00  0.00           C  
HETATM   54  O14 UNL     1       6.212   2.469   2.886  1.00  0.00           O1-
HETATM   55  C35 UNL     1      10.649   0.952  -1.354  1.00  0.00           C  
HETATM   56  C36 UNL     1      11.509   0.024  -0.526  1.00  0.00           C  
HETATM   57  C37 UNL     1      12.004   0.305   0.718  1.00  0.00           C  
HETATM   58  C38 UNL     1      12.912  -0.504   1.314  1.00  0.00           C  
HETATM   59  C39 UNL     1      13.624  -0.273   2.607  1.00  0.00           C  
HETATM   60  C40 UNL     1      14.721   0.744   2.179  1.00  0.00           C  
HETATM   61  C41 UNL     1      15.357   0.280   0.942  1.00  0.00           C  
HETATM   62  O15 UNL     1      14.965   0.849  -0.147  1.00  0.00           O  
HETATM   63  O16 UNL     1      16.314  -0.675   0.783  1.00  0.00           O  
HETATM   64  C42 UNL     1      13.325  -1.652   0.615  1.00  0.00           C  
HETATM   65  C43 UNL     1      12.849  -1.980  -0.634  1.00  0.00           C  
HETATM   66  C44 UNL     1      11.928  -1.120  -1.214  1.00  0.00           C  
HETATM   67  O17 UNL     1      11.388  -1.343  -2.480  1.00  0.00           O1-
HETATM   68 GA1  UNL     1       0.000   0.000   0.000  1.00  0.00          GA3+
HETATM   69  H1  UNL     1       0.000   0.000   0.000  1.00  0.00           H1+
HETATM   70  H2  UNL     1       8.768   1.561  -3.292  1.00  0.00           H  
HETATM   71  H3  UNL     1      10.389   1.041  -3.795  1.00  0.00           H  
HETATM   72  H4  UNL     1       8.016  -1.061  -1.929  1.00  0.00           H  
HETATM   73  H5  UNL     1       8.930  -0.826  -0.450  1.00  0.00           H  
HETATM   74  H6  UNL     1       8.326   1.364  -0.099  1.00  0.00           H  
HETATM   75  H7  UNL     1       7.657   1.667  -1.714  1.00  0.00           H  
HETATM   76  H8  UNL     1       5.831  -0.728  -1.992  1.00  0.00           H  
HETATM   77  H9  UNL     1       4.557  -0.200  -0.913  1.00  0.00           H  
HETATM   78  H10 UNL     1       6.973  -0.555   1.205  1.00  0.00           H  
HETATM   79  H11 UNL     1       7.310   1.166   1.453  1.00  0.00           H  
HETATM   80  H12 UNL     1       4.337  -1.186   0.792  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.958  -0.626   2.512  1.00  0.00           H  
HETATM   82  H14 UNL     1       1.983  -2.074   2.281  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.597   0.017   0.117  1.00  0.00           H  
HETATM   84  H16 UNL     1       1.983  -1.725  -0.128  1.00  0.00           H  
HETATM   85  H17 UNL     1      -0.308  -2.144  -1.554  1.00  0.00           H  
HETATM   86  H18 UNL     1      -2.451  -2.060   0.289  1.00  0.00           H  
HETATM   87  H19 UNL     1      -2.676  -1.870  -1.445  1.00  0.00           H  
HETATM   88  H20 UNL     1      -2.361   0.208  -1.725  1.00  0.00           H  
HETATM   89  H21 UNL     1      -1.052   0.373  -0.607  1.00  0.00           H  
HETATM   90  H22 UNL     1      -2.450   2.080  -0.374  1.00  0.00           H  
HETATM   91  H23 UNL     1      -3.964   1.244  -0.532  1.00  0.00           H  
HETATM   92  H24 UNL     1      -2.361   1.759   2.004  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.980   2.161   1.483  1.00  0.00           H  
HETATM   94  H26 UNL     1      -3.352  -0.724   2.144  1.00  0.00           H  
HETATM   95  H27 UNL     1      -4.169   0.465   3.203  1.00  0.00           H  
HETATM   96  H28 UNL     1      -6.737   0.866   2.578  1.00  0.00           H  
HETATM   97  H29 UNL     1      -8.282   0.923   0.890  1.00  0.00           H  
HETATM   98  H30 UNL     1      -6.942   0.948  -0.259  1.00  0.00           H  
HETATM   99  H31 UNL     1      -8.625  -1.412   0.688  1.00  0.00           H  
HETATM  100  H32 UNL     1      -6.882  -1.817   0.522  1.00  0.00           H  
HETATM  101  H33 UNL     1      -6.757  -1.350  -1.695  1.00  0.00           H  
HETATM  102  H34 UNL     1      -8.349  -2.159  -1.553  1.00  0.00           H  
HETATM  103  H35 UNL     1      -7.615   0.718  -2.168  1.00  0.00           H  
HETATM  104  H36 UNL     1      -8.544  -0.431  -3.094  1.00  0.00           H  
HETATM  105  H37 UNL     1      -9.701   0.891  -0.533  1.00  0.00           H  
HETATM  106  H38 UNL     1     -10.865  -1.212  -2.303  1.00  0.00           H  
HETATM  107  H39 UNL     1     -13.030  -1.966  -0.856  1.00  0.00           H  
HETATM  108  H40 UNL     1     -13.232   0.344   1.151  1.00  0.00           H  
HETATM  109  H41 UNL     1     -15.648  -0.285   1.488  1.00  0.00           H  
HETATM  110  H42 UNL     1     -15.424  -1.470   0.114  1.00  0.00           H  
HETATM  111  H43 UNL     1     -14.985  -0.034  -1.502  1.00  0.00           H  
HETATM  112  H44 UNL     1     -14.221   1.208  -0.506  1.00  0.00           H  
HETATM  113  H45 UNL     1     -17.773  -0.293  -0.667  1.00  0.00           H  
HETATM  114  H46 UNL     1     -12.504  -0.136   3.524  1.00  0.00           H  
HETATM  115  H47 UNL     1      -8.125   2.666  -1.998  1.00  0.00           H  
HETATM  116  H48 UNL     1       1.987   0.950   3.507  1.00  0.00           H  
HETATM  117  H49 UNL     1       3.851   2.521   4.005  1.00  0.00           H  
HETATM  118  H50 UNL     1      11.252   1.557  -2.046  1.00  0.00           H  
HETATM  119  H51 UNL     1      10.131   1.640  -0.686  1.00  0.00           H  
HETATM  120  H52 UNL     1      11.658   1.201   1.233  1.00  0.00           H  
HETATM  121  H53 UNL     1      14.140  -1.188   2.900  1.00  0.00           H  
HETATM  122  H54 UNL     1      12.992   0.107   3.411  1.00  0.00           H  
HETATM  123  H55 UNL     1      14.262   1.722   2.161  1.00  0.00           H  
HETATM  124  H56 UNL     1      15.516   0.696   2.984  1.00  0.00           H  
HETATM  125  H57 UNL     1      16.279  -1.244  -0.098  1.00  0.00           H  
HETATM  126  H58 UNL     1      14.061  -2.329   1.060  1.00  0.00           H  
HETATM  127  H59 UNL     1      13.142  -2.843  -1.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   70   71
CONECT    5    6   55
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   13
CONECT    9   10   76   77
CONECT   10   11   11   12
CONECT   13   14   78   79
CONECT   14   15   15   53
CONECT   15   16   80
CONECT   16   17   51   51
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   20   21
CONECT   21   22   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   28   29
CONECT   29   30   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35   48  105
CONECT   35   36  106
CONECT   36   37   37   38
CONECT   38   39  107
CONECT   39   40   45  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43   43   44
CONECT   44  113
CONECT   45   46   46   47
CONECT   47  114
CONECT   48   49   49   50
CONECT   50  115
CONECT   51   52  116
CONECT   52   53   53  117
CONECT   53   54
CONECT   55   56  118  119
CONECT   56   57   57   66
CONECT   57   58  120
CONECT   58   59   64   64
CONECT   59   60  121  122
CONECT   60   61  123  124
CONECT   61   62   62   63
CONECT   63  125
CONECT   64   65  126
CONECT   65   66   66  127
CONECT   66   67
END

HMDB0304854
     RDKit          3D
Gallium 68 Psma-11
127126  0  0  0  0  0  0  0  0999 V2000
    8.4011    0.0227   -5.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -0.3530   -4.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -1.6859   -3.9409 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.4031    0.7024   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677    0.0745   -2.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.3023   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894    0.8750   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.5085   -0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.1120   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.2195   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    2.3787   -2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    0.8437   -3.2688 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5462    0.5864    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5579    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -0.3010    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.2078    2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.0504    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -1.0455    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.1761    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.7693    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.7205   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -1.4440   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    0.0216   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    1.0819    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.3461    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    0.1912    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.0616    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.4711    0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.4993    1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750    0.3086    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6587   -1.0731    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077   -1.2079   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207   -0.0784   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6862    0.4767   -1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7917   -0.4860   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7051   -0.3466   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4968    0.6384    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8345   -1.1715   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6147   -0.7659    0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0473   -0.5143    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0679    0.5410   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3511    1.2377   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2911    2.5426   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5752    0.6698   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2902   -1.4548    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1101   -2.7784    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1473   -0.9358    3.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930    1.6961   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0986    1.8841   -2.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055    2.6439   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.8652    3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    1.7147    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    1.6144    2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123    2.4693    2.8856 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6491    0.9517   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087    0.0239   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042    0.3054    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9119   -0.5043    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6240   -0.2731    2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    0.7443    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574    0.2798    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9654    0.8492   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3144   -0.6752    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3253   -1.6516    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487   -1.9804   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275   -1.1204   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3880   -1.3434   -2.4801 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ga  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0 15  0  0  0  0  0  0
    8.7676    1.5615   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    1.0414   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.0609   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305   -0.8259   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    1.3641   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.6668   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.7285   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -0.2003   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -0.5553    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    1.1659    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -1.1859    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.6256    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.0743    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.0168    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.7251   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.1436   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -2.0598    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.8700   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2084   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.3730   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.0805   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.2443   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.7588    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    2.1610    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7245    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    0.4652    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374    0.8663    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2815    0.9232    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    0.9476   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -1.4121    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8173    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568   -1.3504   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -2.1590   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6155    0.7180   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -0.4306   -3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7009    0.8913   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8652   -1.2124   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0297   -1.9657   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2324    0.3444    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6475   -0.2851    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4237   -1.4699    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9847   -0.0342   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    1.2076   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7732   -0.2932   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5037   -0.1360    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    2.6656   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.9505    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    2.5207    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    1.5571   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    1.6400   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584    1.2011    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400   -1.1885    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    0.1066    3.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620    1.7221    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161    0.6957    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -1.2442   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0612   -2.3285    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -2.8426   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 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  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 34 48  1  0
 48 49  2  0
 48 50  1  0
 16 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
  5 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 58 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 53 14  1  0
 66 56  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  9 76  1  0
  9 77  1  0
 13 78  1  0
 13 79  1  0
 15 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  1
 35106  1  0
 38107  1  0
 39108  1  1
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 44113  1  0
 47114  1  0
 50115  1  0
 51116  1  0
 52117  1  0
 55118  1  0
 55119  1  0
 57120  1  0
 59121  1  0
 59122  1  0
 60123  1  0
 60124  1  0
 63125  1  0
 64126  1  0
 65127  1  0
M  CHG  6   3  -1  12  -1  54  -1  67  -1  68   3  69   1
M  ISO  1  68  68
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Ga)gallium(3+) ion N-[(5S)-5-carboxy-5-{n-[(1S)-1,3-dicarboxypropyl]-(C-hydroxycarbonimidoyl)amino}pentyl]-6-({3-[3-({[2-({[5-(2-carboxyethyl)-2-oxidophenyl]methyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}methyl)-4-oxidophenyl]-1-hydroxypropylidene}amino)hexanecarboximidic acid	HMDB
(68)Ga-psma	HMDB
68 Ga-psma-I and T	HMDB
68Ga-psma	HMDB
68Ga-psma-11	HMDB
Glu-NH-CO-NH-lys-(ahx)-((68)ga(hbed-CC))	HMDB
Gallium ga-68 gozetotide	HMDB
GA-68 psma-11	HMDB
(68Ga)glu-urea-lys(ahx)-hbed-CC	HMDB
68 Ga-psma-I-T	HMDB
Glu-NH-CO-NH-lys-(ahx)-(68ga(hbed-CC))	HMDB

Chemical Formula

C₄₄H₅₉GaN₆O₁₇

Average Molecular Weight

1011.909

Monoisotopic Molecular Weight

1011.321652961

IUPAC Name

(68Ga)gallium(3+) ion hydrogen 2-{[(5-{2-[(5-{[(5S)-5-carboxy-5-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)pentyl]carbamoyl}pentyl)carbamoyl]ethyl}-2-oxidophenyl)methyl][2-({[5-(2-carboxyethyl)-2-oxidophenyl]methyl}(carboxymethyl)amino)ethyl]amino}acetate

Traditional Name

(68Ga)gallium(3+) ion hydrogen {[(5-{2-[(5-{[(5S)-5-carboxy-5-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)pentyl]carbamoyl}pentyl)carbamoyl]ethyl}-2-oxidophenyl)methyl][2-({[5-(2-carboxyethyl)-2-oxidophenyl]methyl}(carboxymethyl)amino)ethyl]amino}acetate

CAS Registry Number

Not Available

SMILES

[H+].[68Ga+3].OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC1=CC=C([O-])C(CN(CCN(CC([O-])=O)CC2=CC(CCC(O)=O)=CC=C2[O-])CC([O-])=O)=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2

InChI Key

AEBYHKKMCWUMKX-LNTZDJBBSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Glutamic acid or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Alpha-amino acid
Phenylmethylamine
Benzylamine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Amino acid
Urea
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxylic acid salt
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	1.21	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	381.39 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	278.41 m³·mol⁻¹	ChemAxon
Polarizability	96.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	284.359	32859911
AllCCS	[M+H-H2O]+	285.163	32859911
AllCCS	[M+Na]+	283.331	32859911
AllCCS	[M+NH4]+	283.567	32859911
AllCCS	[M-H]-	292.957	32859911
AllCCS	[M+Na-2H]-	298.257	32859911
AllCCS	[M+HCOO]-	304.045	32859911

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52083842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154572876

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 Gallium 68 Psma-11 (HMDB0304854)

MOL for HMDB0304854 (Gallium 68 Psma-11)

3D MOL for HMDB0304854 (Gallium 68 Psma-11)

3D SDF for HMDB0304854 (Gallium 68 Psma-11)

3D-SDF for HMDB0304854 (Gallium 68 Psma-11)

PDB for HMDB0304854 (Gallium 68 Psma-11)

3D PDB for HMDB0304854 (Gallium 68 Psma-11)

SMILES for HMDB0304854 (Gallium 68 Psma-11)

INCHI for HMDB0304854 (Gallium 68 Psma-11)

Structure for HMDB0304854 (Gallium 68 Psma-11)

3D Structure for HMDB0304854 (Gallium 68 Psma-11)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices