MiMeDB: Showing metabocard for Pyoverdin Pf 3/8/1 (MMDBc0016630)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:14:12 UTC

Update Date

2025-10-07 16:06:35 UTC

Metabolite ID

MMDBc0016630

Metabolite Identification

Common Name

Pyoverdin Pf 3/8/1

Description

Pyoverdin Pf 3/8/1 is a siderophore belonging to the chemical class of fluorescent pigments produced by certain Pseudomonas species. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109142D          

 84 87  0  0  0  0            999 V2000
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -9.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967  -10.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -8.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126  -10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536  -10.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7284  -10.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -9.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172  -10.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -8.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331  -10.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -8.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -9.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695  -10.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0762   -9.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423  -11.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4920  -10.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8896   -8.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854  -10.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -9.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 13  1  0  0  0  0
 36 21  2  0  0  0  0
 36 27  1  0  0  0  0
 37 11  1  0  0  0  0
 38 20  2  0  0  0  0
 39 21  1  0  0  0  0
 39 38  1  0  0  0  0
 40 12  1  0  0  0  0
 41 22  1  0  0  0  0
 42 37  1  0  0  0  0
 43 32  2  0  0  0  0
 44 28  1  0  0  0  0
 45 33  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 14  1  0  0  0  0
 52 42  2  0  0  0  0
 53 16  1  0  0  0  0
 53 43  1  0  0  0  0
 54 15  1  4  0  0  0
 54 45  2  0  0  0  0
 55 22  1  4  0  0  0
 55 44  2  0  0  0  0
 56 29  1  4  0  0  0
 56 41  2  0  0  0  0
 57 32  1  0  0  0  0
 57 40  1  0  0  0  0
 58 28  1  4  0  0  0
 58 49  2  0  0  0  0
 59 30  1  4  0  0  0
 59 46  2  0  0  0  0
 60 31  1  4  0  0  0
 60 47  2  0  0  0  0
 61 33  1  4  0  0  0
 61 48  2  0  0  0  0
 62 34  1  4  0  0  0
 62 50  2  0  0  0  0
 63 17  1  0  0  0  0
 63 25  1  0  0  0  0
 64 18  1  0  0  0  0
 64 26  1  0  0  0  0
 65 35  1  0  0  0  0
 65 36  1  0  0  0  0
 65 43  1  0  0  0  0
 66 23  1  0  0  0  0
 67 24  1  0  0  0  0
 68 25  2  0  0  0  0
 69 26  2  0  0  0  0
 70 37  1  0  0  0  0
 71 38  1  0  0  0  0
 72 39  2  0  0  0  0
 73 40  2  0  0  0  0
 74 41  1  0  0  0  0
 75 42  1  0  0  0  0
 76 44  1  0  0  0  0
 77 45  1  0  0  0  0
 78 46  1  0  0  0  0
 79 47  1  0  0  0  0
 80 48  1  0  0  0  0
 81 49  1  0  0  0  0
 82 50  1  0  0  0  0
 83 63  1  0  0  0  0
 84 64  1  0  0  0  0
M  CHG  3  51   1  52   1  57  -1
M  END


  Mrv1652305152109142D          

 84 87  0  0  0  0            999 V2000
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -9.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967  -10.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -8.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3126  -10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536  -10.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7284  -10.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -9.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172  -10.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -8.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331  -10.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -8.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -9.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695  -10.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0762   -9.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423  -11.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4920  -10.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8896   -8.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854  -10.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1875   -9.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 13  1  0  0  0  0
 36 21  2  0  0  0  0
 36 27  1  0  0  0  0
 37 11  1  0  0  0  0
 38 20  2  0  0  0  0
 39 21  1  0  0  0  0
 39 38  1  0  0  0  0
 40 12  1  0  0  0  0
 41 22  1  0  0  0  0
 42 37  1  0  0  0  0
 43 32  2  0  0  0  0
 44 28  1  0  0  0  0
 45 33  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 14  1  0  0  0  0
 52 42  2  0  0  0  0
 53 16  1  0  0  0  0
 53 43  1  0  0  0  0
 54 15  1  4  0  0  0
 54 45  2  0  0  0  0
 55 22  1  4  0  0  0
 55 44  2  0  0  0  0
 56 29  1  4  0  0  0
 56 41  2  0  0  0  0
 57 32  1  0  0  0  0
 57 40  1  0  0  0  0
 58 28  1  4  0  0  0
 58 49  2  0  0  0  0
 59 30  1  4  0  0  0
 59 46  2  0  0  0  0
 60 31  1  4  0  0  0
 60 47  2  0  0  0  0
 61 33  1  4  0  0  0
 61 48  2  0  0  0  0
 62 34  1  4  0  0  0
 62 50  2  0  0  0  0
 63 17  1  0  0  0  0
 63 25  1  0  0  0  0
 64 18  1  0  0  0  0
 64 26  1  0  0  0  0
 65 35  1  0  0  0  0
 65 36  1  0  0  0  0
 65 43  1  0  0  0  0
 66 23  1  0  0  0  0
 67 24  1  0  0  0  0
 68 25  2  0  0  0  0
 69 26  2  0  0  0  0
 70 37  1  0  0  0  0
 71 38  1  0  0  0  0
 72 39  2  0  0  0  0
 73 40  2  0  0  0  0
 74 41  1  0  0  0  0
 75 42  1  0  0  0  0
 76 44  1  0  0  0  0
 77 45  1  0  0  0  0
 78 46  1  0  0  0  0
 79 47  1  0  0  0  0
 80 48  1  0  0  0  0
 81 49  1  0  0  0  0
 82 50  1  0  0  0  0
 83 63  1  0  0  0  0
 84 64  1  0  0  0  0
M  CHG  3  51   1  52   1  57  -1
M  END
> <DATABASE_ID>
MMDBc0016630

> <DATABASE_NAME>
MIME

> <SMILES>
[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CCNC2=C([N-]C(=O)CCC(O)C(O)=[NH2+])C=C3C=C(O)C(=O)C=C3N12)C(O)=NCC(O)=NC(CCCN(O)C=O)C(O)=NC1CCCCN=C(O)C(CO)N=C(O)C(CCCN(O)C=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H75N15O19/c51-14-3-1-7-28(58-49(81)34(24-67)62-50(82)35-13-16-53-43-32(57-40(73)12-11-37(70)42(52)75)19-27-20-38(71)39(72)21-36(27)65(35)43)44(76)55-22-41(74)56-29(9-5-17-63(83)25-68)46(78)59-30-8-2-4-15-54-45(77)33(23-66)61-48(80)31(60-47(30)79)10-6-18-64(84)26-69/h19-21,25-26,28-31,33-35,37,66-67,70,83-84H,1-18,22-24,51H2,(H13,52,53,54,55,56,57,58,59,60,61,62,71,72,73,74,75,76,77,78,79,80,81,82)/p+1

> <INCHI_KEY>
QXQUCIIDKRUMJS-UHFFFAOYSA-O

> <FORMULA>
C50H76N15O19

> <MOLECULAR_WEIGHT>
1191.243

> <EXACT_MASS>
1190.543641707

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
118.04158152132212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[1-({5-azaniumyl-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-N-(4,5-dihydroxy-5-iminiumylpentanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-aminide

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.207726473333331

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.12478015173915

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.717769764076077

> <JCHEM_POLAR_SURFACE_AREA>
554.8200000000003

> <JCHEM_REFRACTIVITY>
328.98179999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-({5-ammonio-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-N-(4,5-dihydroxy-5-iminiopentanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-aminide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.203 -12.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.534 -14.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.299 -18.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.729 -13.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.874 -18.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.004 -14.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.517 -19.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.380 -19.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.160 -19.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.656 -17.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.805 -18.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.013 -17.468   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.289 -15.719   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.448 -19.354   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -17.338  -0.770   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+1
HETATM   53  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -7.796 -16.525   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N-1
HETATM   58  N   UNK     0     -12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -13.337 -13.860   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -13.082 -17.245   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0     -10.023 -19.937   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0     -20.005 -11.550   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -16.942 -18.548   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0      -7.172 -21.102   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -19.585 -18.907   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -10.439 -16.885   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -14.727 -15.167   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -12.666 -20.296   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -17.150 -17.022   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    9   17                                                       
CONECT    6   10   18                                                       
CONECT    7    1   28                                                       
CONECT    8    2   30                                                       
CONECT    9    5   29                                                       
CONECT   10    6   31                                                       
CONECT   11   12   37                                                       
CONECT   12   11   40                                                       
CONECT   13   16   35                                                       
CONECT   14    3   51                                                       
CONECT   15    4   54                                                       
CONECT   16   13   53                                                       
CONECT   17    5   63                                                       
CONECT   18    6   64                                                       
CONECT   19   27   32                                                       
CONECT   20   27   38                                                       
CONECT   21   36   39                                                       
CONECT   22   41   55                                                       
CONECT   23   33   66                                                       
CONECT   24   34   67                                                       
CONECT   25   63   68                                                       
CONECT   26   64   69                                                       
CONECT   27   19   20   36                                                  
CONECT   28    7   44   58                                                  
CONECT   29    9   46   56                                                  
CONECT   30    8   47   59                                                  
CONECT   31   10   48   60                                                  
CONECT   32   19   43   57                                                  
CONECT   33   23   45   61                                                  
CONECT   34   24   49   62                                                  
CONECT   35   13   50   65                                                  
CONECT   36   21   27   65                                                  
CONECT   37   11   42   70                                                  
CONECT   38   20   39   71                                                  
CONECT   39   21   38   72                                                  
CONECT   40   12   57   73                                                  
CONECT   41   22   56   74                                                  
CONECT   42   37   52   75                                                  
CONECT   43   32   53   65                                                  
CONECT   44   28   55   76                                                  
CONECT   45   33   54   77                                                  
CONECT   46   29   59   78                                                  
CONECT   47   30   60   79                                                  
CONECT   48   31   61   80                                                  
CONECT   49   34   58   81                                                  
CONECT   50   35   62   82                                                  
CONECT   51   14                                                            
CONECT   52   42                                                            
CONECT   53   16   43                                                       
CONECT   54   15   45                                                       
CONECT   55   22   44                                                       
CONECT   56   29   41                                                       
CONECT   57   32   40                                                       
CONECT   58   28   49                                                       
CONECT   59   30   46                                                       
CONECT   60   31   47                                                       
CONECT   61   33   48                                                       
CONECT   62   34   50                                                       
CONECT   63   17   25   83                                                  
CONECT   64   18   26   84                                                  
CONECT   65   35   36   43                                                  
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   48                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
CONECT   83   63                                                            
CONECT   84   64                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₆N₁₅O₁₉

Average Mass

1191.243

Monoisotopic Mass

1190.543641707

IUPAC Name

1-{[1-({5-azaniumyl-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-N-(4,5-dihydroxy-5-iminiumylpentanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-5-aminide

Traditional Name

1-{[1-({5-ammonio-1-[({[4-(N-hydroxyformamido)-1-({2,5,8-trihydroxy-6-[3-(N-hydroxyformamido)propyl]-3-(hydroxymethyl)-1,4,7-triazacyclotrideca-1,4,7-trien-9-yl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-N-(4,5-dihydroxy-5-iminiopentanoyl)-8-hydroxy-9-oxo-1H,2H,3H,4H-pyrimido[1,2-a]quinolin-5-aminide

CAS Registry Number

Not Available

SMILES

[NH3+]CCCCC(N=C(O)C(CO)N=C(O)C1CCNC2=C([N-]C(=O)CCC(O)C(O)=[NH2+])C=C3C=C(O)C(=O)C=C3N12)C(O)=NCC(O)=NC(CCCN(O)C=O)C(O)=NC1CCCCN=C(O)C(CO)N=C(O)C(CCCN(O)C=O)N=C1O

InChI Identifier

InChI=1S/C50H75N15O19/c51-14-3-1-7-28(58-49(81)34(24-67)62-50(82)35-13-16-53-43-32(57-40(73)12-11-37(70)42(52)75)19-27-20-38(71)39(72)21-36(27)65(35)43)44(76)55-22-41(74)56-29(9-5-17-63(83)25-68)46(78)59-30-8-2-4-15-54-45(77)33(23-66)61-48(80)31(60-47(30)79)10-6-18-64(84)26-69/h19-21,25-26,28-31,33-35,37,66-67,70,83-84H,1-18,22-24,51H2,(H13,52,53,54,55,56,57,58,59,60,61,62,71,72,73,74,75,76,77,78,79,80,81,82)/p+1

InChI Key

QXQUCIIDKRUMJS-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Serine or derivatives
Alpha-amino acid amide
Aminoquinoline
Hydroxyquinoline
Alpha-amino acid or derivatives
Quinoline
N-substituted-alpha-amino acid
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Pyridinium
Benzenoid
Fatty amide
N-acyl-amine
Pyridine
Fatty acyl
Monosaccharide
Heteroaromatic compound
Primary carboxylic acid amide
Secondary carboxylic acid amide
Hydroxamic acid
Carboxamide group
Lactam
Amino acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Secondary amine
Organoheterocyclic compound
Azacycle
Alcohol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-3.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	554.82 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	328.98 m³·mol⁻¹	ChemAxon
Polarizability	118.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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/Eubacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587671

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pyoverdin Pf 3/8/1 (MMDBc0016630)

MOL for #<Metabolite:0x00007f8dd08188e0>

3D MOL for #<Metabolite:0x00007f8dd08188e0>

3D SDF for #<Metabolite:0x00007f8dd08188e0>

3D-SDF for #<Metabolite:0x00007f8dd08188e0>

PDB for #<Metabolite:0x00007f8dd08188e0>

3D PDB for #<Metabolite:0x00007f8dd08188e0>

SMILES for #<Metabolite:0x00007f8dd08188e0>

INCHI for #<Metabolite:0x00007f8dd08188e0>

Structure for #<Metabolite:0x00007f8dd08188e0>

3D Structure for #<Metabolite:0x00007f8dd08188e0>