NP-MRD: Showing NP-Card for (2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0247740)

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Record Information

Version

2.0

Created at

2022-09-07 09:42:06 UTC

Updated at

2022-09-07 09:42:06 UTC

NP-MRD ID

NP0247740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

Description

(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-3,7,10,14-tetrahydroxy-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid is found in Theonella swinhoei. Based on a literature review very few articles have been published on (2S,5R,6S,9S,12S,13S,16R)-2-ethyl-3,7,10,14-tetrahydroxy-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211422D          

 55 56  0  0  1  0            999 V2000
    1.1862    4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    3.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1143    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    4.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8426    4.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    5.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    3.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8234    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    2.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    1.9262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1602    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8606    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4809    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0800    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1897    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    2.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  4  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  6  0  0  0
 39 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  4  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
   -9.7445    0.0113   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0744   -0.9475   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8403    0.0995   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0407    0.5328    0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.9207    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3064   -0.1036    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.3113    1.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    0.4186    2.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.9680    0.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0238    3.1654    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.4812   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.4616   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    1.8943   -0.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.3733   -1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4981    3.4127   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    2.9197    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    4.5429   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    1.4779   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2949    0.4302   -1.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.6829   -0.8172 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4895   -0.4962    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.0312   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.1985    0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3106    1.1759    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    0.3949    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2111    1.7991    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    0.3995    0.7652 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8438   -1.0093    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -1.1347   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616   -1.6390    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284   -1.7488   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8324   -1.3695   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8072   -0.8734   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7637   -3.4393   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.9639   -1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0250   -2.8944   -2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -3.2336   -3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -2.4672   -3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -3.8492   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -3.1933   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -3.2168    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4405    3.8332   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2553    2.4463    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    2.3422    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8993    5.3317    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    4.1598    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 75  1  0
 19 76  1  0
 19 77  1  0
 49111  1  0
M  END


  Mrv1652309072211422D          

 55 56  0  0  1  0            999 V2000
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    2.1303    3.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3916    3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8426    4.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    5.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    3.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5906   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9408    0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4809    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6708   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0800    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7298    0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4597   -0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    2.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  2  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  6  0  0  0
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 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 23 41  1  0  0  0  0
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 41 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
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 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1N(C)C(=O)CC[C@@H](N=C(O)[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](CC2=CC=CC=C2)OC)N=C(O)[C@@H](N=C(O)[C@@H](C)[C@@H](N=C1O)C(O)=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1

> <INCHI_KEY>
MESJISIEDVKBAM-AUGMYIQTSA-N

> <FORMULA>
C40H63N5O10

> <MOLECULAR_WEIGHT>
773.969

> <EXACT_MASS>
773.457493249

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.06566034966268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-3,7,10,14-tetrahydroxy-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

> <JCHEM_LOGP>
5.495807404478113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4732415082849806

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.279576089355588

> <JCHEM_PKA_STRONGEST_BASIC>
4.784757763384473

> <JCHEM_POLAR_SURFACE_AREA>
234.49999999999997

> <JCHEM_REFRACTIVITY>
205.25510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.214   8.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.517   6.864   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.977   6.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.947   7.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.684   8.792   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.402   8.415   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.331   7.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.173   8.476   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.477   9.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.711   8.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.970   6.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.004   7.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.475   5.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.466   4.178   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       9.987   5.051   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.491   3.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.499   4.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.011   4.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.995   6.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.304   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.503   3.654   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      12.507   1.849   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.499   0.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.515  -1.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.524   0.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.019   1.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.036  -0.188   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.044   0.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.540   2.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.556   0.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.564   1.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.077   1.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.085   2.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.597   2.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.101   0.976   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.093  -0.188   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.581   0.103   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.060  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.052  -1.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.987   0.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.483   2.431   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.979  -0.188   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.483  -1.643   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       7.466   0.103   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.962   1.558   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.954   0.394   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.442   0.685   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.458  -1.061   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.450   1.849   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.946   3.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.434   3.595   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.426   2.431   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       2.930   5.051   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.411   5.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39                                                            
CONECT   41   23   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2S,5R,6S,9S,12S,13S,16R)-2-Ethyl-3,7,10,14-tetrahydroxy-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylate	Generator

Chemical Formula

C₄₀H₆₃N₅O₁₀

Average Mass

773.9690 Da

Monoisotopic Mass

773.45749 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H]1N(C)C(=O)CC[C@@H](N=C(O)[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](CC2=CC=CC=C2)OC)N=C(O)[C@@H](N=C(O)[C@@H](C)[C@@H](N=C1O)C(O)=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1

InChI Key

MESJISIEDVKBAM-AUGMYIQTSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid
Dialkyl ether
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4591878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5494429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0247740)

MOL for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D MOL for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D SDF for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D-SDF for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

PDB for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D PDB for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

SMILES for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

INCHI for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

Structure for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D Structure for NP0247740 ((2s,5r,6s,9s,12s,13s,16r)-2-ethyl-3,7,10,14-tetrahydroxy-9-isopropyl-12-[(5s,6s)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)