NP-MRD: Showing NP-Card for 3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate (NP0218428)

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Record Information

Version

2.0

Created at

2022-09-05 19:05:37 UTC

Updated at

2022-09-05 19:05:37 UTC

NP-MRD ID

NP0218428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

Description

3-Methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate 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. Based on a literature review very few articles have been published on 3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221052D          

 52 51  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.0822    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
   -4.8197    2.0468   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    2.3466   -2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0959   -2.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1864    0.5909   -3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    0.0159   -1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8326   -0.3250   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -1.5826   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -2.4348   -1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943   -1.9219   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0698   -0.8805    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.2285    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9415   -0.5775   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249    0.8763    1.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8858    1.4548    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0906    0.4226    2.5771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8818   -0.1947    3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009   -0.5766    2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4685   -0.0505    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -3.2520    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5736   -3.1813    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248   -3.8616    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -5.1789    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.6074   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    0.7841    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.9743   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.5225   -0.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8929    0.6038   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.5580   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.9703   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.0106   -0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8867    0.1321    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.9674    1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -0.5949    1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.3925    2.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3096   -1.6468    3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.3840    4.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    0.0144    2.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0113    1.1139    1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.0916    1.8959 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4701   -1.5746    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737   -0.7206    1.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5699    0.2409    0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789   -0.2490    3.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -0.0892    3.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.5774   -1.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6979    1.9023   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -0.3785   -2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -1.3039   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    2.8380   -1.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0966    3.7953   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    2.5990   -2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    3.8612   -3.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    1.7482   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    2.9871   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    1.2335   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    2.7097   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    3.1636   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    1.4109   -3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    1.4341   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.3193   -4.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.2861   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.8444   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -2.0764   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877    1.6901    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096    1.2957   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3892    1.3211    3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -0.0794    4.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334   -1.2653    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    0.3751    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492   -1.5249    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3748   -0.8423    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4396   -0.2672    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958    1.0303    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3498   -0.5425    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -3.9424   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -3.7764    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -3.5643    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -2.1466    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554   -3.1633    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4292   -3.9791   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6402   -5.3774    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -5.3585    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -5.9812    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.7154    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.9635   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    0.3957    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -2.5317    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -1.7707    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.4177    4.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.3570    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    1.9173    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -1.9858    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779   -2.5159    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -1.6338    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268    0.1575    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980   -0.9506    4.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3978    0.7773    3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051   -0.3646    3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.9062   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    2.3121   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    1.8620   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    2.6258   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -1.0056   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.2156   -3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -1.9033   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953   -2.0978   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -0.8464   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    3.2642   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    3.4692   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    3.8316   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    4.8037   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.8321   -3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    2.2431   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    4.1013   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    3.6540   -4.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    4.7108   -3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 17 70  1  0
 17 71  1  0
 15 66  1  1
 16 67  1  0
 16 68  1  0
 16 69  1  0
 13 64  1  1
 14 65  1  0
  9 63  1  6
 19 75  1  6
 20 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 22 83  1  0
  5 62  1  6
  3 58  1  6
  4 59  1  0
  4 60  1  0
  4 61  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 26 84  1  1
 49108  1  1
 50109  1  0
 50110  1  0
 50111  1  0
 51112  1  0
 51113  1  0
 52114  1  0
 52115  1  0
 52116  1  0
 30 85  1  6
 45 99  1  6
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
 48107  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  1
 38 91  1  0
 39 92  1  1
 40 93  1  0
 41 94  1  6
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
M  END


  Mrv1652309052221052D          

 52 51  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.0822    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(CO)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O16/c1-11-18(6)25(40)32(43)49-29(20(8)13-3)34(45)51-31(22(10)15-5)36(47)52-30(21(9)14-4)35(46)50-28(19(7)12-2)33(44)48-24(17-38)27(42)26(41)23(39)16-37/h18-31,37-42H,11-17H2,1-10H3

> <INCHI_KEY>
HBGXJQIJSDBPRJ-UHFFFAOYSA-N

> <FORMULA>
C36H64O16

> <MOLECULAR_WEIGHT>
752.892

> <EXACT_MASS>
752.419435981

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.87638336189137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_LOGP>
3.8935086163333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.841637019540606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.25493773156085

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118926459638

> <JCHEM_POLAR_SURFACE_AREA>
252.87999999999997

> <JCHEM_REFRACTIVITY>
183.12460000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  11.797   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      24.434  15.647   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.767  11.797   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.101  14.107   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.768  15.647   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      31.102  13.337   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.103  14.107   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.770  15.647   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      43.105  14.107   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.439  11.797   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      45.773  11.027   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      45.773  15.647   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      47.106  11.797   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      40.438  15.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.772  16.417   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.104  16.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.104  17.957   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.437  11.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.103  11.027   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.770  11.027   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.770   9.487   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.769  16.417   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.102  16.417   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.102  17.957   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.435  11.797   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.101  11.027   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.768  11.027   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.768   9.487   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   18   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   14   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   10   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
3-Methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₃₆H₆₄O₁₆

Average Mass

752.8920 Da

Monoisotopic Mass

752.41944 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(CO)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C36H64O16/c1-11-18(6)25(40)32(43)49-29(20(8)13-3)34(45)51-31(22(10)15-5)36(47)52-30(21(9)14-4)35(46)50-28(19(7)12-2)33(44)48-24(17-38)27(42)26(41)23(39)16-37/h18-31,37-42H,11-17H2,1-10H3

InChI Key

HBGXJQIJSDBPRJ-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

Not Available

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
Pentacarboxylic acid or derivatives
Fatty alcohol
Fatty acid ester
Fatty acyl
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.89	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	252.88 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	183.12 m³·mol⁻¹	ChemAxon
Polarizability	80.88 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

146115919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate (NP0218428)

MOL for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0218428 (3-methyl-1-[(3-methyl-1-{[3-methyl-1-({3-methyl-1-oxo-1-[(1,3,4,5,6-pentahydroxyhexan-2-yl)oxy]pentan-2-yl}oxy)-1-oxopentan-2-yl]oxy}-1-oxopentan-2-yl)oxy]-1-oxopentan-2-yl 2-hydroxy-3-methylpentanoate)