NP-MRD: Showing NP-Card for Asterobactin C (NP0004304)

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Record Information

Version

2.0

Created at

2020-12-09 01:48:28 UTC

Updated at

2021-07-15 16:48:49 UTC

NP-MRD ID

NP0004304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterobactin C

Provided By

NPAtlas

Description

3-[(2-{[1,2-Dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl)oxy]-N-[1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methyltetradecanimidic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Asterobactin C 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-methyltetradecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

118118  0  0  0  0            999 V2000
   -1.9560    6.1087   -2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    4.7060   -2.9049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6630    4.3984   -4.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4253    4.5138   -5.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3333    3.5932   -4.7118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7663    2.1314   -4.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4194    1.3224   -4.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1548   -0.1544   -4.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9789   -0.4852   -3.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2822   -1.9514   -3.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2283   -2.8639   -2.7521 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3300   -2.8022   -1.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9547   -1.5779   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.5065   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -2.5964   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.2919   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1014    0.8743   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7563    2.1765    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9050    2.5500   -0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4614    3.7951   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    4.9571   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    3.8767    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    4.9719    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.4302    0.9037 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -0.7700    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.9746   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -0.9095    1.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3932   -1.5128    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -1.6691    3.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6766   -1.1162    3.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    0.1696    4.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.8195    4.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.7145    5.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.0031    5.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5514    5.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.7909    6.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    2.5088    6.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.9722    5.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    2.6906    5.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -3.3313   -0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8985   -4.7684   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -2.5545    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.3561   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -3.1427    0.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -2.3927    1.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0671   -2.5776    2.8606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9021   -2.1257    3.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1250   -2.3388    5.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2685   -1.6045    5.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -2.2722    6.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.1817    5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.4849    4.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.4793    6.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -2.8317    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -3.7552   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -2.2678    0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393   -2.6916    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    6.8400   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    6.1579   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    6.3343   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    3.9871   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    4.6247   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    5.1767   -4.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    3.3992   -4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    4.3565   -6.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    5.5506   -5.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    3.7683   -5.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    3.8970   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    1.9728   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.8647   -5.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.4539   -5.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    1.7256   -3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.6228   -3.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -0.5609   -5.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.1570   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.0962   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -2.2210   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -2.0983   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -3.9421   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.6793   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -3.5546   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -0.1412   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.0609   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    0.7349    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    2.9701   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    2.2576    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    1.7348   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    2.7137   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    5.6551   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    2.9838    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.2839    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1002    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780   -2.1191    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -1.8703    3.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -2.6968    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -0.9792    4.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.0235    5.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    2.2606    6.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    3.5075    6.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.6070    5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -3.3991    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -5.3909    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -5.2096   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -4.8438   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -4.1446    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.3393    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -1.9443    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -3.6327    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -1.0311    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.6529    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -1.9889    5.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -3.4235    5.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -3.1899    5.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    1.5201    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    1.2591    7.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.1925    7.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557   -1.5089    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608   -1.9674   -0.4096 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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 38 33  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  4 65  1  0  0  0  0
  4 66  1  0  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  6 69  1  0  0  0  0
  6 70  1  0  0  0  0
  7 71  1  0  0  0  0
  7 72  1  0  0  0  0
  8 73  1  0  0  0  0
  8 74  1  0  0  0  0
  9 75  1  0  0  0  0
  9 76  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 11 79  1  0  0  0  0
 11 80  1  0  0  0  0
 12 81  1  6  0  0  0
 16 82  1  6  0  0  0
 17 83  1  0  0  0  0
 17 84  1  0  0  0  0
 18 85  1  0  0  0  0
 18 86  1  0  0  0  0
 19 87  1  0  0  0  0
 19 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  0  0  0  0
 24 91  1  0  0  0  0
 27 92  1  1  0  0  0
 28 93  1  0  0  0  0
 29 94  1  0  0  0  0
 29 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 37 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  1  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  1  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 48111  1  0  0  0  0
 48112  1  0  0  0  0
 50113  1  0  0  0  0
 52114  1  0  0  0  0
 53115  1  0  0  0  0
 53116  1  0  0  0  0
 56117  1  0  0  0  0
 57118  1  0  0  0  0
M  END

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   -1.9560    6.1087   -2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    4.7060   -2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    4.3984   -4.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    4.5138   -5.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    3.5932   -4.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    2.1314   -4.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.3224   -4.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.1544   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.4852   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.9514   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.8639   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.8022   -1.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9547   -1.5779   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.5065   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -2.5964   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.2919   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1014    0.8743   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.1765    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    2.5500   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117513D          

118118  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 57118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004304

> <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])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/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)/t25-,27+,28+,30+,31+/m0/s1

> <INCHI_KEY>
JGIVUUUJEPUXSR-UHFFFAOYSA-N

> <FORMULA>
C37H61N7O13

> <MOLECULAR_WEIGHT>
811.931

> <EXACT_MASS>
811.432735052

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.04344872354156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.1172836725545667

> <ALOGPS_LOGS>
-4.79

> <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>
215.4669

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
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   -2.4619    4.7060   -2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1548   -0.1544   -4.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -0.4852   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.9514   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.8639   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.8022   -1.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2759   -1.5065   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0087   -0.2919   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1014    0.8743   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.1765    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9896    4.9719    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6680   -0.9746   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3529    0.5514    5.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.7909    6.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6469    1.9722    5.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8985   -4.7684   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8485   -2.3927    1.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0671   -2.5776    2.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -2.1257    3.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -2.3388    5.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -1.6045    5.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -2.2722    6.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.1817    5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.4849    4.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.4793    6.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -2.8317    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -3.7552   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4393   -2.6916    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    6.8400   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    6.1579   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    6.3343   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    3.9871   -2.4184 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      -1.956   6.109  -2.669  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.462   4.706  -2.905  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.663   4.398  -4.359  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.425   4.514  -5.184  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.333   3.593  -4.712  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.766   2.131  -4.743  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.419   1.322  -4.262  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.155  -0.154  -4.206  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.979  -0.485  -3.239  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.282  -1.951  -3.197  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.228  -2.864  -2.752  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.330  -2.802  -1.401  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.955  -1.578  -1.028  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.276  -1.506  -0.604  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.908  -2.596  -0.547  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.009  -0.292  -0.214  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.101   0.874  -0.215  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.756   2.176   0.186  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.905   2.550  -0.728  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.461   3.795  -0.282  0.00  0.00           N+0
HETATM   21  O   UNK     0       3.970   4.957  -0.782  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.506   3.877   0.663  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.990   4.972   1.043  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.890  -0.430   0.904  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.253  -0.770   0.766  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.668  -0.975  -0.434  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.228  -0.910   1.866  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.393  -1.513   1.345  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.779  -1.669   3.059  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.677  -1.116   3.752  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.768   0.170   4.332  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.810   0.820   4.245  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.610   0.715   5.034  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.434   0.003   5.140  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.353   0.551   5.808  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.370   1.791   6.390  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.551   2.509   6.285  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.647   1.972   5.617  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.820   2.691   5.516  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.532  -3.331  -0.275  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.899  -4.768  -0.512  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.675  -2.555   0.139  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.815  -1.356  -0.169  0.00  0.00           O+0
HETATM   44  N   UNK     0      -2.692  -3.143   0.929  0.00  0.00           N+0
HETATM   45  C   UNK     0      -3.849  -2.393   1.386  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.067  -2.578   2.861  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.902  -2.126   3.691  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.125  -2.339   5.166  0.00  0.00           C+0
HETATM   49  N   UNK     0      -4.269  -1.605   5.610  0.00  0.00           N+0
HETATM   50  O   UNK     0      -5.384  -2.272   6.009  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.203  -0.182   5.623  0.00  0.00           C+0
HETATM   52  N   UNK     0      -4.603   0.485   4.610  0.00  0.00           N+0
HETATM   53  N   UNK     0      -3.682   0.479   6.789  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.083  -2.832   0.680  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.973  -3.755  -0.173  0.00  0.00           O+0
HETATM   56  N   UNK     0      -6.347  -2.268   0.919  0.00  0.00           N+0
HETATM   57  O   UNK     0      -7.439  -2.692   0.256  0.00  0.00           O+0
HETATM   58  H   UNK     0      -2.471   6.840  -3.346  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.844   6.158  -2.796  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.146   6.334  -1.591  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.771   3.987  -2.418  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.461   4.625  -2.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.383   5.177  -4.745  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.141   3.399  -4.452  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.609   4.356  -6.262  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.033   5.551  -5.060  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.565   3.768  -5.313  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.090   3.897  -3.659  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.676   1.973  -4.162  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.928   1.865  -5.812  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.199   1.454  -5.067  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.846   1.726  -3.336  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.109  -0.623  -3.842  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.046  -0.561  -5.199  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.619  -0.157  -2.248  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.891   0.096  -3.510  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.500  -2.221  -4.293  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.278  -2.098  -2.727  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.450  -3.942  -2.978  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.663  -2.679  -3.461  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.200  -3.555  -1.379  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.729  -0.141  -1.104  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.687   1.061  -1.234  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.229   0.735   0.456  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.974   2.970  -0.010  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.983   2.258   1.255  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.651   1.735  -0.846  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.457   2.714  -1.741  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.674   5.655  -0.882  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.912   2.984   1.080  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.545  -0.284   1.898  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.571   0.100   2.192  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.778  -2.119   2.040  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.601  -1.870   3.780  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.430  -2.697   2.727  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.372  -0.979   4.698  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.461  -0.024   5.870  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.558   2.261   6.918  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.612   3.507   6.733  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.869   3.607   5.932  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.213  -3.399   0.625  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.640  -5.391   0.355  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.455  -5.210  -1.431  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.019  -4.844  -0.624  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.607  -4.145   1.188  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.694  -1.339   1.161  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.951  -1.944   3.145  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.274  -3.633   3.133  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.680  -1.031   3.539  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.998  -2.653   3.388  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.189  -1.989   5.681  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.225  -3.424   5.387  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.348  -3.190   5.640  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.568   1.520   4.588  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.187   1.259   7.253  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.766   0.193   7.214  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.456  -1.509   1.619  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.661  -1.967  -0.410  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   40   81                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   82                                             
CONECT   17   16   18   83   84                                             
CONECT   18   17   19   85   86                                             
CONECT   19   18   20   87   88                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   89                                                       
CONECT   22   20   23   90                                                  
CONECT   23   22                                                            
CONECT   24   16   25   91                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   92                                             
CONECT   28   27   93                                                       
CONECT   29   27   30   94   95                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   96                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37   98                                                  
CONECT   37   36   38   99                                                  
CONECT   38   37   39   33                                                  
CONECT   39   38  100                                                       
CONECT   40   12   41   42  101                                             
CONECT   41   40  102  103  104                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  105                                                  
CONECT   45   44   46   54  106                                             
CONECT   46   45   47  107  108                                             
CONECT   47   46   48  109  110                                             
CONECT   48   47   49  111  112                                             
CONECT   49   48   50   51                                                  
CONECT   50   49  113                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51  114                                                       
CONECT   53   51  115  116                                                  
CONECT   54   45   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  117                                                  
CONECT   57   56  118                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   24                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  236    0
END

RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
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 53115  1  0
 53116  1  0
 56117  1  0
 57118  1  0
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-methyltetradecanimidate	Generator

Chemical Formula

C₃₇H₆₁N₇O₁₃

Average Mass

811.9310 Da

Monoisotopic Mass

811.43274 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(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/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)

InChI Key

JGIVUUUJEPUXSR-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

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Arginine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
O-hydroxybenzoic acid ester
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Fatty amide
Monosaccharide
N-acyl-amine
N-hydroxyguanidine
Vinylogous acid
Secondary alcohol
Hydroxamic acid
Guanidine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboximidamide
Carboxylic acid derivative
Imine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.4	ALOGPS
logP	2.12	ChemAxon
logS	-4.8	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	31	ChemAxon
Refractivity	215.47 m³·mol⁻¹	ChemAxon
Polarizability	84.04 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

NPA000972

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asterobactin C (NP0004304)

MOL for NP0004304 (Asterobactin C)

3D MOL for NP0004304 (Asterobactin C)

3D SDF for NP0004304 (Asterobactin C)

3D-SDF for NP0004304 (Asterobactin C)

PDB for NP0004304 (Asterobactin C)

3D PDB for NP0004304 (Asterobactin C)

SMILES for NP0004304 (Asterobactin C)

INCHI for NP0004304 (Asterobactin C)

Structure for NP0004304 (Asterobactin C)

3D Structure for NP0004304 (Asterobactin C)