NP-MRD: Showing NP-Card for Asterobactin B (NP0004303)

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Record Information

Version

2.0

Created at

2020-12-09 01:48:26 UTC

Updated at

2021-07-15 16:48:49 UTC

NP-MRD ID

NP0004303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterobactin B

Provided By

NPAtlas

Description

Asterobactin B is found in Nocardia asteroides. Based on a literature review very few articles have been published on 3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

112112  0  0  0  0            999 V2000
   -5.1362   -9.8985   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -8.7960   -0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0736   -8.6568    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0811   -7.5794   -0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7627   -6.2459   -0.1237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7475   -5.1446   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4393   -3.8112   -0.5630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4873   -2.6925   -0.9061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2187   -1.3708   -1.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3317   -0.2135   -1.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -0.0613   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1815   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.4371   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.0503    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7969    0.8478    1.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6976    0.5175    2.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6275   -0.6563    3.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6753   -1.9819    2.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.6570    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.7235    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.1520    3.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.4386   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.3020   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -1.3708    0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    0.1776   -0.8852 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4079    1.2932   -1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.4565    0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9839    0.9229   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    2.0860   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    2.8684   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4873    2.5406   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    3.7821   -2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562    4.2910   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    3.5646   -2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8214    2.3584   -2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405    1.8330   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7140    0.6105   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.0140   -1.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8805    0.6856   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.6720   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    1.4920   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.4851    0.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    3.0685    1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5470    4.5721    0.9189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0464    4.5742   -0.5119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2997    5.9854   -1.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2992    6.6111   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    7.6291    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538    6.1972   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    5.4426    0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    6.6161   -1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    3.0043    2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    2.4939    3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    3.5602    3.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    3.5403    4.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -9.7674   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178  -10.8991   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -9.7564    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -9.0334   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -7.8631   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -8.3833    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -9.6037    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -7.5493    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -7.8457   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -6.0090    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -6.3194   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -5.4142   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -5.0953    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -3.6012    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -3.9094   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -2.6955   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -2.9248   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.2388   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.4720   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.5290   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.0782    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.8525    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    1.1289    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.4255    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.6513    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -0.5736    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.5426    4.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -3.4993    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -3.7283    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    1.3335   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -0.5914   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.9721   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    1.1429    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.5242    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001    4.3458   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895    5.2508   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7620    3.9606   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7271    1.7541   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    0.1560   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.7607   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.6245   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.3001   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    1.4453   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    2.6650    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    2.6480    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    5.0865    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    5.0179    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    4.0748   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    4.0717   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    6.5776   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    5.8789   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    8.3928    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605    5.0614    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283    5.8739   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    7.6088   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663    3.9915    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    3.7453    5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 36 31  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  8 71  1  0  0  0  0
  8 72  1  0  0  0  0
  9 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  6  0  0  0
 14 76  1  1  0  0  0
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 15 78  1  0  0  0  0
 16 79  1  0  0  0  0
 16 80  1  0  0  0  0
 17 81  1  0  0  0  0
 17 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  0  0  0  0
 22 85  1  0  0  0  0
 25 86  1  6  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 27 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  6  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 42 99  1  0  0  0  0
 43100  1  1  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 48107  1  0  0  0  0
 50108  1  0  0  0  0
 51109  1  0  0  0  0
 51110  1  0  0  0  0
 54111  1  0  0  0  0
 55112  1  0  0  0  0
M  END

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   -5.1362   -9.8985   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -8.7960   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -8.6568    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -7.5794   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -6.2459   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -5.1446   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -3.8112   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -2.6925   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.3708   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.2135   -1.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -0.0613   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1815   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.4371   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.0503    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7969    0.8478    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.5175    2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -0.6563    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.9819    2.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.6570    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.7235    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.1520    3.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.4386   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.3020   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -1.3708    0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    0.1776   -0.8852 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4079    1.2932   -1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.4565    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839    0.9229   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    2.0860   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    2.8684   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4873    2.5406   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117513D          

112112  0  0  0  0            999 V2000
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   -4.1549   -8.7960   -0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4873   -2.6925   -0.9061 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 57  1  0  0  0  0
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  2 59  1  0  0  0  0
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 54111  1  0  0  0  0
 55112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=N[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H57N7O13/c1-3-4-5-6-7-8-9-18-29(23(2)30(46)38-25(31(47)40-51)15-13-20-42(53)35(36)37)55-34(50)26(16-12-19-41(52)22-43)39-32(48)28(45)21-54-33(49)24-14-10-11-17-27(24)44/h10-11,14,17,22-23,25-26,28-29,44-45,51-53H,3-9,12-13,15-16,18-21H2,1-2H3,(H3,36,37)(H,38,46)(H,39,48)(H,40,47)/t23-,25-,26+,28+,29+/m1/s1

> <INCHI_KEY>
HQVYJMIMXNUBLA-UHFFFAOYSA-N

> <FORMULA>
C35H57N7O13

> <MOLECULAR_WEIGHT>
783.877

> <EXACT_MASS>
783.401434923

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.9429022829793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-{[(1R)-4-(N-hydroxycarbamimidamido)-1-(hydroxycarbamoyl)butyl]carbamoyl}-1-methylundecan-2-yl (2S)-2-[(2S)-2-hydroxy-3-(2-hydroxybenzoyloxy)propanamido]-5-(N-hydroxyformamido)pentanoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.2281463425545671

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.83131467760675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.264996200255482

> <JCHEM_PKA_STRONGEST_BASIC>
10.063288004578947

> <JCHEM_POLAR_SURFACE_AREA>
314.46999999999997

> <JCHEM_REFRACTIVITY>
206.26490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(1R)-4-(N-hydroxycarbamimidamido)-1-(hydroxycarbamoyl)butyl]carbamoyl}-1-methylundecan-2-yl (2S)-2-[(2S)-2-hydroxy-3-(2-hydroxybenzoyloxy)propanamido]-5-(N-hydroxyformamido)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
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   -2.2187   -1.3708   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3029    4.0717   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    6.5776   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    5.8789   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    8.3928    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5476    7.6088   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663    3.9915    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    3.7453    5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.136  -9.899  -0.355  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.155  -8.796  -0.714  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.074  -8.657   0.317  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.081  -7.579  -0.022  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.763  -6.246  -0.124  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.748  -5.145  -0.463  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.439  -3.811  -0.563  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.487  -2.692  -0.906  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.219  -1.371  -1.002  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -0.214  -1.331  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.355  -0.061  -0.331  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.982  -0.182  -0.566  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.313  -0.437  -1.776  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.092  -0.050   0.395  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.797   0.848   1.563  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.698   0.518   2.455  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.628  -0.656   3.312  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.675  -1.982   2.846  0.00  0.00           N+0
HETATM   19  O   UNK     0      -0.458  -2.657   2.457  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.908  -2.724   2.753  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.992  -2.152   3.118  0.00  0.00           O+0
HETATM   22  N   UNK     0       3.298   0.439  -0.280  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.489  -0.302  -0.199  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.514  -1.371   0.448  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.750   0.178  -0.885  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.408   1.293  -1.638  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.802   0.457   0.160  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.984   0.923  -0.370  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.207   2.086  -1.013  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.201   2.868  -1.148  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.487   2.541  -1.573  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.527   3.782  -2.230  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.656   4.291  -2.796  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.839   3.565  -2.732  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.821   2.358  -2.099  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.640   1.833  -1.511  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.714   0.611  -0.892  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.074   1.014  -1.732  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.881   0.686  -2.980  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.891   1.672  -0.719  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.162   1.492  -0.811  0.00  0.00           O+0
HETATM   42  N   UNK     0      -2.414   2.485   0.344  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.358   3.068   1.241  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.547   4.572   0.919  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.046   4.574  -0.512  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.300   5.985  -1.005  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.299   6.611  -0.167  0.00  0.00           N+0
HETATM   48  O   UNK     0      -4.921   7.629   0.627  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.654   6.197  -0.146  0.00  0.00           C+0
HETATM   50  N   UNK     0      -7.167   5.443   0.774  0.00  0.00           N+0
HETATM   51  N   UNK     0      -7.536   6.616  -1.186  0.00  0.00           N+0
HETATM   52  C   UNK     0      -2.964   3.004   2.640  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.897   2.494   3.005  0.00  0.00           O+0
HETATM   54  N   UNK     0      -3.861   3.560   3.614  0.00  0.00           N+0
HETATM   55  O   UNK     0      -3.567   3.540   4.921  0.00  0.00           O+0
HETATM   56  H   UNK     0      -6.014  -9.767  -1.056  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.718 -10.899  -0.534  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.551  -9.756   0.662  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.719  -9.033  -1.700  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.772  -7.863  -0.737  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.551  -8.383   1.302  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.483  -9.604   0.425  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.326  -7.549   0.804  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.564  -7.846  -0.978  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.303  -6.009   0.812  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.516  -6.319  -0.956  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.299  -5.414  -1.441  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.980  -5.095   0.311  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.960  -3.601   0.412  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.225  -3.909  -1.331  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.609  -2.696  -0.269  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.115  -2.925  -1.947  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.727  -1.239  -0.005  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.075  -1.472  -1.710  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.804  -0.529  -2.311  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.355  -1.078   0.702  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.528   1.853   1.075  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.754   1.129   2.096  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.600   1.426   3.182  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.270   0.651   1.851  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.370  -0.574   3.887  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.375  -0.543   4.168  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.173  -3.499   2.032  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.942  -3.728   2.392  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.307   1.333  -0.830  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.137  -0.591  -1.590  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.859   0.972  -2.412  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.400   1.143   0.947  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.065  -0.524   0.684  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.600   4.346  -2.280  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.690   5.251  -3.303  0.00  0.00           H+0
HETATM   92  H   UNK     0      12.762   3.961  -3.185  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.727   1.754  -2.024  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.974   0.156  -0.459  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.292   1.761  -2.041  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.969   0.625  -2.765  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.602  -0.300  -3.415  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.633   1.445  -3.747  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.379   2.665   0.483  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.369   2.648   1.016  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.558   5.087   0.924  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.264   5.018   1.633  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.046   4.075  -0.497  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.303   4.072  -1.129  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.398   6.578  -1.139  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.782   5.879  -2.014  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.525   8.393   0.107  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.660   5.061   1.583  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.128   5.874  -1.618  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.548   7.609  -1.454  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.766   3.991   3.325  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.367   3.745   5.473  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   71   72                                             
CONECT    9    8   10   73   74                                             
CONECT   10    9   11   38   75                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   15   17   79   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   83                                                       
CONECT   20   18   21   84                                                  
CONECT   21   20                                                            
CONECT   22   14   23   85                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   88   89                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   34   91                                                  
CONECT   34   33   35   92                                                  
CONECT   35   34   36   93                                                  
CONECT   36   35   37   31                                                  
CONECT   37   36   94                                                       
CONECT   38   10   39   40   95                                             
CONECT   39   38   96   97   98                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   99                                                  
CONECT   43   42   44   52  100                                             
CONECT   44   43   45  101  102                                             
CONECT   45   44   46  103  104                                             
CONECT   46   45   47  105  106                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  107                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49  108                                                       
CONECT   51   49  109  110                                                  
CONECT   52   43   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  111                                                  
CONECT   55   54  112                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  224    0
END

RDKit          3D

112112  0  0  0  0  0  0  0  0999 V2000
   -5.1362   -9.8985   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(2-{[1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyldodecanimidate	Generator

Chemical Formula

C₃₅H₅₇N₇O₁₃

Average Mass

783.8770 Da

Monoisotopic Mass

783.40143 Da

IUPAC Name

(1R,2S)-1-{[(1R)-4-(N-hydroxycarbamimidamido)-1-(hydroxycarbamoyl)butyl]carbamoyl}-1-methylundecan-2-yl (2S)-2-[(2S)-2-hydroxy-3-(2-hydroxybenzoyloxy)propanamido]-5-(N-hydroxyformamido)pentanoate

Traditional Name

(1R,2S)-1-{[(1R)-4-(N-hydroxycarbamimidamido)-1-(hydroxycarbamoyl)butyl]carbamoyl}-1-methylundecan-2-yl (2S)-2-[(2S)-2-hydroxy-3-(2-hydroxybenzoyloxy)propanamido]-5-(N-hydroxyformamido)pentanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(OC(=O)C(CCCN(O)C=O)NC(=O)C(O)COC(=O)C1=CC=CC=C1O)C(C)C(=O)NC(CCCN(O)C(N)=N)C(=O)NO

InChI Identifier

InChI=1S/C35H57N7O13/c1-3-4-5-6-7-8-9-18-29(23(2)30(46)38-25(31(47)40-51)15-13-20-42(53)35(36)37)55-34(50)26(16-12-19-41(52)22-43)39-32(48)28(45)21-54-33(49)24-14-10-11-17-27(24)44/h10-11,14,17,22-23,25-26,28-29,44-45,51-53H,3-9,12-13,15-16,18-21H2,1-2H3,(H3,36,37)(H,38,46)(H,39,48)(H,40,47)

InChI Key

HQVYJMIMXNUBLA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia asteroides	NPAtlas	12195966

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.77	ALOGPS
logP	1.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	314.47 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	206.26 m³·mol⁻¹	ChemAxon
Polarizability	82.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007189

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asterobactin B (NP0004303)

MOL for NP0004303 (Asterobactin B)

3D MOL for NP0004303 (Asterobactin B)

3D SDF for NP0004303 (Asterobactin B)

3D-SDF for NP0004303 (Asterobactin B)

PDB for NP0004303 (Asterobactin B)

3D PDB for NP0004303 (Asterobactin B)

SMILES for NP0004303 (Asterobactin B)

INCHI for NP0004303 (Asterobactin B)

Structure for NP0004303 (Asterobactin B)

3D Structure for NP0004303 (Asterobactin B)