NP-MRD: Showing NP-Card for n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid (NP0176472)

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Record Information

Version

2.0

Created at

2022-09-03 14:08:24 UTC

Updated at

2022-09-03 14:08:24 UTC

NP-MRD ID

NP0176472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid

Description

N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid is found in Streptomyces toyocaensis. Based on a literature review very few articles have been published on N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216082D          

 47 46  0  0  0  0            999 V2000
    7.1680   19.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   18.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   18.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   18.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   17.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   16.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   15.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   15.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906   14.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   14.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898   13.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638   12.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889   12.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7630   11.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   11.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   10.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   10.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112   10.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2873    9.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9614    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    6.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103    9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852   10.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844    8.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8074    8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5564    9.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2305    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1556    7.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9795    8.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0544    9.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    8.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4025    8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0766    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8255    8.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2486    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9227    8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0947    8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7687    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6938    7.0376    0.0000 C   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
  2  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  1  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 28 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  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 45 47  1  0  0  0  0
M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
  -12.2395    1.9191    1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3634    1.4829    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7067    1.9222    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3762   -0.0038    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0577   -0.6151    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7478   -0.1488   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5442   -0.6439   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1801   -0.3862   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084   -0.8539    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -0.5992    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -1.1224    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.0212    2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.7348    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -1.5585    2.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4584   -2.1207    3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -0.1597    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.5070    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.6595    0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    0.8821    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.2624    0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1664    2.0690   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.2942   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.1751   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    3.4077   -3.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.1314    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.3842    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -1.1586    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.3572    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.7601   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -2.0188   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -1.8731   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2842   -1.0979   -0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0761   -1.3095    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.3521   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.2993   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.3848   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7623    0.3079   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9829    0.9158    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8382    0.5043    3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9710    1.1248    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6455    2.2460    3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0241   -1.1127    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170   -1.3868    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445   -1.0410    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  6
 15 76  1  0
 16 77  1  0
 16 78  1  0
 18 79  1  0
 20 80  1  1
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 24 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 33 93  1  6
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  END


  Mrv1652309032216082D          

 47 46  0  0  0  0            999 V2000
    7.1680   19.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   18.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   18.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   18.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   17.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   16.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   15.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   15.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906   14.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   14.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898   13.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638   12.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889   12.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7630   11.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   11.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   10.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   10.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112   10.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2873    9.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9614    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8865    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    6.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103    9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852   10.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844    8.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8074    8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5564    9.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2305    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1556    7.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9795    8.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0544    9.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    8.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4025    8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0766    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8255    8.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2486    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9227    8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457    7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0947    8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7687    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6938    7.0376    0.0000 C   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
  2  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  1  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
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 28 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  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC(O)CC(O)=NC(CCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H74N2O7/c1-31(2)22-17-13-9-5-7-11-15-19-24-33(41)30-36(43)40-34(25-21-27-39)37(44)46-28-29-47-38(45)35(42)26-20-16-12-8-6-10-14-18-23-32(3)4/h31-35,41-42H,5-30,39H2,1-4H3,(H,40,43)

> <INCHI_KEY>
UKPKNTKIPGEXJS-UHFFFAOYSA-N

> <FORMULA>
C38H74N2O7

> <MOLECULAR_WEIGHT>
671.017

> <EXACT_MASS>
670.549602731

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.83635660174289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid

> <JCHEM_LOGP>
7.213632955039409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.706609134535789

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.321648736007986

> <JCHEM_PKA_STRONGEST_BASIC>
10.202933779210062

> <JCHEM_POLAR_SURFACE_AREA>
151.67

> <JCHEM_REFRACTIVITY>
190.56859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.380  36.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.240  34.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.842  34.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.499  33.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.359  32.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.617  31.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.477  29.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.736  28.958   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.596  27.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.854  26.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.714  25.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.973  24.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.833  22.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.091  21.693   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.489  22.339   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.951  20.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.209  19.271   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.607  19.917   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      21.070  17.738   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.328  16.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.188  15.316   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.790  14.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.650  13.137   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      19.252  12.491   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      23.726  17.496   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.866  19.029   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.984  16.608   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.382  17.253   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.641  16.366   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.039  17.011   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      30.297  16.123   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.157  14.590   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      31.695  16.769   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.835  18.303   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.953  15.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.351  16.527   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.610  15.639   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.008  16.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.266  15.397   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.664  16.043   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.922  15.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.320  15.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.579  14.913   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.977  15.558   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.235  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      47.633  15.316   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.095  13.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-(5-Amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidate	Generator

Chemical Formula

C₃₈H₇₄N₂O₇

Average Mass

671.0170 Da

Monoisotopic Mass

670.54960 Da

IUPAC Name

N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid

Traditional Name

N-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(O)CC(O)=NC(CCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C38H74N2O7/c1-31(2)22-17-13-9-5-7-11-15-19-24-33(41)30-36(43)40-34(25-21-27-39)37(44)46-28-29-47-38(45)35(42)26-20-16-12-8-6-10-14-18-23-32(3)4/h31-35,41-42H,5-30,39H2,1-4H3,(H,40,43)

InChI Key

UKPKNTKIPGEXJS-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, 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
Streptomyces toyocaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.21	ChemAxon
pKa (Strongest Acidic)	5.32	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.67 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	190.57 m³·mol⁻¹	ChemAxon
Polarizability	85.84 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162852042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid (NP0176472)

MOL for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

3D MOL for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

3D SDF for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

3D-SDF for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

PDB for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

3D PDB for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

SMILES for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

INCHI for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

Structure for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)

3D Structure for NP0176472 (n-(5-amino-1-{2-[(2-hydroxy-13-methyltetradecanoyl)oxy]ethoxy}-1-oxopentan-2-yl)-3-hydroxy-14-methylpentadecanimidic acid)