MiMeDB: Showing metabocard for Polymyxin B5 (MMDBc0010334)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:33:27 UTC

Update Date

2022-08-31 06:31:38 UTC

Metabolite ID

MMDBc0010334

Metabolite Identification

Common Name

Polymyxin B5

Description

N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104332D          

 85 86  0  0  0  0            999 V2000
   -5.5108    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0729   11.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1229   11.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    4.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   11.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   11.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   10.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313   10.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3915    7.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    7.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    5.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    4.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3851    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7874   10.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4686    6.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9367    9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602    8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    8.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    5.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    5.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807    8.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    4.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    6.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    6.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969    6.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    8.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    8.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8698    4.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    8.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    6.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    6.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    8.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    6.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    5.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    9.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    7.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    4.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    6.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    4.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    4.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    8.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    5.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    4.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    8.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2421    8.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    6.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 34  5  1  0  0  0  0
 35 15  2  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 17  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 41  1  0  0  0  0
 51 36  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 45  1  0  0  0  0
 56 46  1  0  0  0  0
 57 24  1  0  0  0  0
 58 25  1  0  0  0  0
 59 26  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  4  0  0  0
 62 55  2  0  0  0  0
 63 36  1  4  0  0  0
 63 44  2  0  0  0  0
 64 38  1  4  0  0  0
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 66 37  1  4  0  0  0
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 69 42  1  4  0  0  0
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 84 55  1  0  0  0  0
 85 56  1  0  0  0  0
M  END


  Mrv1652305152104332D          

 85 86  0  0  0  0            999 V2000
   -5.5108    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0729   11.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1229   11.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    4.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   11.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   11.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669   10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   10.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313   10.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3673    6.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8698    4.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    8.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    6.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    6.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    8.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    6.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    5.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    9.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    7.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234    4.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    6.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    4.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    4.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    8.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    5.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    4.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    8.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    7.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    6.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    8.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    6.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 34  5  1  0  0  0  0
 35 15  2  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 17  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 41  1  0  0  0  0
 51 36  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 45  1  0  0  0  0
 56 46  1  0  0  0  0
 57 24  1  0  0  0  0
 58 25  1  0  0  0  0
 59 26  1  0  0  0  0
 60 27  1  0  0  0  0
 61 28  1  0  0  0  0
 62 29  1  4  0  0  0
 62 55  2  0  0  0  0
 63 36  1  4  0  0  0
 63 44  2  0  0  0  0
 64 38  1  4  0  0  0
 64 50  2  0  0  0  0
 65 40  1  4  0  0  0
 65 47  2  0  0  0  0
 66 37  1  4  0  0  0
 66 53  2  0  0  0  0
 67 41  1  4  0  0  0
 67 48  2  0  0  0  0
 68 39  1  4  0  0  0
 68 56  2  0  0  0  0
 69 42  1  4  0  0  0
 69 54  2  0  0  0  0
 70 43  1  4  0  0  0
 70 49  2  0  0  0  0
 71 45  1  4  0  0  0
 71 52  2  0  0  0  0
 72 46  1  4  0  0  0
 72 51  2  0  0  0  0
 73 33  1  0  0  0  0
 74 34  1  0  0  0  0
 75 44  1  0  0  0  0
 76 47  1  0  0  0  0
 77 48  1  0  0  0  0
 78 49  1  0  0  0  0
 79 50  1  0  0  0  0
 80 51  1  0  0  0  0
 81 52  1  0  0  0  0
 82 53  1  0  0  0  0
 83 54  1  0  0  0  0
 84 55  1  0  0  0  0
 85 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010334

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)

> <INCHI_KEY>
RGUCBEFVOXUBFX-UHFFFAOYSA-N

> <FORMULA>
C56H98N16O13

> <MOLECULAR_WEIGHT>
1203.499

> <EXACT_MASS>
1202.74992728

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
129.96275353643887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.9240243576666662

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.0944834791371854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674890483698918

> <JCHEM_POLAR_SURFACE_AREA>
529.0500000000003

> <JCHEM_REFRACTIVITY>
319.0065999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidic acid

> <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     -10.287  18.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.936  21.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.896  21.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.538   6.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.716   8.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.953  17.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.619  18.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.286  17.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.952  18.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.618  17.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.833  21.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.301  21.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.738  20.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.285  18.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.675  19.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.112  18.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.951  17.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.618  13.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.264  13.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.170  14.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.384  13.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.854   9.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.546   9.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.952  13.799   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.169  12.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.638  14.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717  13.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.385   9.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.052   8.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.175  19.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.954  17.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.270  20.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.164   7.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.383   9.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.580  18.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.285  13.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.733  13.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.075  13.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.384  11.489   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.948  10.845   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.385  10.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.549  17.718   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.859  15.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.951  16.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.259   9.116   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.383  10.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.106  12.413   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.717  10.719   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.701  14.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.792  11.346   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.951  13.029   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.417  10.684   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.454  16.473   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.391  16.151   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.632   7.709   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.716  11.489   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.286  13.029   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      23.701  12.896   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.733  15.346   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.717  15.339   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      20.290   8.514   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      11.101   7.548   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.285  15.339   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.543  12.854   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      17.575  12.252   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      18.827  15.066   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       7.051  11.489   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       3.050  10.719   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      17.017  17.557   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      14.233  14.583   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      14.790   9.277   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -0.951  11.489   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      15.696   8.031   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.951   8.409   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.383  15.339   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      20.011  11.167   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.717   9.179   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      11.796  15.668   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.857  10.233   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.383  13.799   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.512  11.930   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      20.985  16.634   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.296  14.905   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.632   6.169   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.716  13.029   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   35                                                       
CONECT   16   13   35                                                       
CONECT   17   14   44                                                       
CONECT   18   24   36                                                       
CONECT   19   25   37                                                       
CONECT   20   26   38                                                       
CONECT   21   27   39                                                       
CONECT   22   28   40                                                       
CONECT   23   29   41                                                       
CONECT   24   18   57                                                       
CONECT   25   19   58                                                       
CONECT   26   20   59                                                       
CONECT   27   21   60                                                       
CONECT   28   22   61                                                       
CONECT   29   23   62                                                       
CONECT   30   32   42                                                       
CONECT   31   35   43                                                       
CONECT   32    2    3   30                                                  
CONECT   33    4   45   73                                                  
CONECT   34    5   46   74                                                  
CONECT   35   15   16   31                                                  
CONECT   36   18   51   63                                                  
CONECT   37   19   47   66                                                  
CONECT   38   20   49   64                                                  
CONECT   39   21   48   68                                                  
CONECT   40   22   52   65                                                  
CONECT   41   23   50   67                                                  
CONECT   42   30   53   69                                                  
CONECT   43   31   54   70                                                  
CONECT   44   17   63   75                                                  
CONECT   45   33   55   71                                                  
CONECT   46   34   56   72                                                  
CONECT   47   37   65   76                                                  
CONECT   48   39   67   77                                                  
CONECT   49   38   70   78                                                  
CONECT   50   41   64   79                                                  
CONECT   51   36   72   80                                                  
CONECT   52   40   71   81                                                  
CONECT   53   42   66   82                                                  
CONECT   54   43   69   83                                                  
CONECT   55   45   62   84                                                  
CONECT   56   46   68   85                                                  
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29   55                                                       
CONECT   63   36   44                                                       
CONECT   64   38   50                                                       
CONECT   65   40   47                                                       
CONECT   66   37   53                                                       
CONECT   67   41   48                                                       
CONECT   68   39   56                                                       
CONECT   69   42   54                                                       
CONECT   70   43   49                                                       
CONECT   71   45   52                                                       
CONECT   72   46   51                                                       
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   44                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   50                                                            
CONECT   80   51                                                            
CONECT   81   52                                                            
CONECT   82   53                                                            
CONECT   83   54                                                            
CONECT   84   55                                                            
CONECT   85   56                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

Synonyms

Value	Source
N-[3-Amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]nonanimidate	Generator

Molecular Formula

C₅₆H₉₈N₁₆O₁₃

Average Mass

1203.499

Monoisotopic Mass

1202.74992728

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

InChI Identifier

InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)

InChI Key

RGUCBEFVOXUBFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	0.59	ALOGPS
logP	1.92	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	529.05 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	319.01 m³·mol⁻¹	ChemAxon
Polarizability	129.96 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

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

Metabolic Reactions

Not Available

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	Firmicutes	1		Metabolic reconstruction

Exposure Sources

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

78444521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73015506

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Polymyxin B5 (MMDBc0010334)

MOL for #<Metabolite:0x00007fdb0f1e7cc8>

3D MOL for #<Metabolite:0x00007fdb0f1e7cc8>

3D SDF for #<Metabolite:0x00007fdb0f1e7cc8>

3D-SDF for #<Metabolite:0x00007fdb0f1e7cc8>

PDB for #<Metabolite:0x00007fdb0f1e7cc8>

3D PDB for #<Metabolite:0x00007fdb0f1e7cc8>

SMILES for #<Metabolite:0x00007fdb0f1e7cc8>

INCHI for #<Metabolite:0x00007fdb0f1e7cc8>

Structure for #<Metabolite:0x00007fdb0f1e7cc8>

3D Structure for #<Metabolite:0x00007fdb0f1e7cc8>