NP-MRD: Showing NP-Card for Takinolide dimer (NP0008554)

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Record Information

Version

2.0

Created at

2020-12-09 06:06:56 UTC

Updated at

2021-07-15 17:00:45 UTC

NP-MRD ID

NP0008554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Takinolide dimer

Provided By

NPAtlas

Description

(6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Takinolide dimer is found in Lyngbya majuscula. Based on a literature review very few articles have been published on (6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

104104  0  0  0  0            999 V2000
   -9.6941    0.2970    3.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9236    1.7255    2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7512    1.8868    1.0940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2974    1.4690    0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1682    1.6279   -0.7104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8954    1.3165   -1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3484   -0.0541   -1.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1302   -0.7205   -0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4761   -2.0460   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1707   -2.2890   -0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8912   -1.7895   -0.3768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4084   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1186    0.5949    0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3480    0.3197    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.1057   -1.8570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8931    0.5890   -2.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2424   -0.1112   -3.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4832   -1.3527   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.2016   -4.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.5399   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.1610   -1.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8355   -0.0156   -1.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0982   -0.3177   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -2.4258   -1.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4410   -2.6700   -0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1478   -2.3055    0.2829 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4759   -0.8605    0.4989 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3939   -0.4594   -0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8189    0.9706   -0.5862 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5681    1.2054    0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7712    0.3465    0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6155    0.4092    2.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2537    1.6871    2.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2785    2.7527    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.8442    0.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8705    0.5549    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5409    0.8194    1.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3637   -0.3664    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0928    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -0.5343    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    0.1856    3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6186   -0.4079    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5387   -0.0160    3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9472    2.0470    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1695    2.3712    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4071    1.2639    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8985    2.9692    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202    2.2549    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0794    0.5403    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0176    1.0590   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3933    2.7144   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832    1.7724   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    2.0335   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957   -0.7345   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    0.0163   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -1.0341    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -0.0850    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.3901    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429   -2.8064   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -3.4606   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -2.1783   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -2.4061   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -2.1620    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    1.5631    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.9620   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -0.5816    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.6952   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9163   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    1.6724   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.6503   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.2716   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.5945   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.5413   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    0.7570   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.4947   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -3.2189   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -2.9418   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -3.8450   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.4210   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -2.8280    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -2.7420    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -0.7590    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.2094    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -1.2033   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.5365   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    1.6619   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    1.2126   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    2.2979    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    1.0848    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4272   -0.7301    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825    0.4624   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965   -0.3975    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    0.0240    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9759    2.0130    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    1.4759    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    3.5905    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    3.2761    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4098    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.4568    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -1.3766    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7964    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.2824   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    1.0915    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.7146    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 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  2  0  0  0  0
 38 40  1  0  0  0  0
 40 12  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
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 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
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 31 91  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 34 96  1  0  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
M  END

     RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
   -9.6941    0.2970    3.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9236    1.7255    2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7512    1.8868    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    1.4690    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    1.6279   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954    1.3165   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -0.0541   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -0.7205   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -2.0460   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -2.2890   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.7895   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4084   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1186    0.5949    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.3197    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.1057   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.5890   -2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.1112   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.3527   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.2016   -4.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.5399   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.1610   -1.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8355   -0.0156   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -0.3177   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -2.4258   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -2.6700   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.3055    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -0.8605    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.4594   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    0.9706   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.2054    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    0.3465    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    0.4092    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2537    1.6871    2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    2.7527    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.8442    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.5549    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.8194    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.3664    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0928    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119563D          

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 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(OC(=O)C([H])([H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H64O6/c1-3-5-7-9-11-13-15-17-19-25-33(29-35)27-21-23-32(38)40-34(30-36,28-22-24-31(37)39-33)26-20-18-16-14-12-10-8-6-4-2/h35-36H,3-30H2,1-2H3/t33-,34-/m1/s1

> <INCHI_KEY>
OTCVHAIYZWVNGN-KKLWWLSJSA-N

> <FORMULA>
C34H64O6

> <MOLECULAR_WEIGHT>
568.88

> <EXACT_MASS>
568.470289781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
69.36867050173473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
9.536004154

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.644791565293936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.042731573965781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0858386894439427

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
162.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
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 36102  1  0
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 37104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.694   0.297   3.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.924   1.726   2.571  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.751   1.887   1.094  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.297   1.469   0.750  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.168   1.628  -0.710  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.895   1.317  -1.368  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.348  -0.054  -1.449  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.130  -0.721  -0.151  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.476  -2.046  -0.219  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.171  -2.289  -0.788  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.891  -1.790  -0.377  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.367  -0.408  -0.418  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.119   0.595   0.365  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.348   0.320   1.683  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.254   0.106  -1.857  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.893   0.589  -2.220  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.242  -0.111  -3.374  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.483  -1.353  -3.039  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.499  -2.202  -4.006  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.042  -1.540  -1.864  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.306  -1.161  -1.262  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.836  -0.016  -1.983  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.098  -0.318  -3.358  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.076  -2.426  -1.287  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.441  -2.670  -0.951  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.148  -2.305   0.283  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.476  -0.861   0.499  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.394  -0.459  -0.665  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.819   0.971  -0.586  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.568   1.205   0.716  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.771   0.347   0.796  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.616   0.409   2.003  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.254   1.687   2.386  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.278   2.753   2.724  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.991  -0.844   0.196  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.871   0.555   0.594  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.541   0.819   1.323  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.364  -0.366   1.173  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.357  -1.093   2.239  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.025  -0.534   0.044  0.00  0.00           O+0
HETATM   41  H   UNK     0      -8.761   0.186   3.618  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.619  -0.408   2.138  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.539  -0.016   3.640  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.947   2.047   2.841  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.169   2.371   3.072  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.407   1.264   0.481  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.899   2.969   0.843  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.620   2.255   1.231  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.079   0.540   1.227  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.018   1.059  -1.231  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.393   2.714  -0.943  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.983   1.772  -2.426  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.098   2.034  -0.938  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.996  -0.735  -2.075  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.410   0.016  -2.070  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.231  -1.034   0.153  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.854  -0.085   0.669  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.421  -2.390   0.886  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.243  -2.806  -0.603  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.061  -3.461  -0.783  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.317  -2.178  -1.940  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.042  -2.406  -0.919  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.660  -2.162   0.699  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.451   1.563   0.434  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.994   0.962  -0.162  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.160  -0.582   1.981  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.531  -0.695  -2.577  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.987   0.916  -2.021  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.988   1.672  -2.561  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.217   0.650  -1.360  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.051  -0.272  -4.126  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.460   0.595  -3.915  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.659   0.541  -1.545  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.012   0.757  -2.106  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.057  -0.495  -3.481  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.461  -3.219  -0.673  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.897  -2.942  -2.332  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.605  -3.845  -1.015  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.169  -2.421  -1.823  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.173  -2.828   0.347  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.653  -2.742   1.209  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.044  -0.759   1.463  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.635  -0.209   0.483  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.174  -1.203  -0.755  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.801  -0.537  -1.633  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.963   1.662  -0.675  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.525   1.213  -1.397  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.837   2.298   0.698  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.861   1.085   1.552  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.427  -0.730   0.710  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.383   0.462  -0.160  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.396  -0.398   1.894  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.963   0.024   2.862  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.976   2.013   1.588  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.916   1.476   3.277  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.241   3.591   1.989  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.660   3.276   3.673  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.264   2.410   2.970  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.051  -1.457   0.387  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.721  -1.377   0.855  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.695   0.796   1.322  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.880   1.282  -0.247  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.735   1.091   2.381  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.062   1.715   0.880  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   58   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   15   40                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   66                                                       
CONECT   15   12   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   71   72                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24   35                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   75                                                       
CONECT   24   21   25   76   77                                             
CONECT   25   24   26   78   79                                             
CONECT   26   25   27   80   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   84   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   88   89                                             
CONECT   31   30   32   90   91                                             
CONECT   32   31   33   92   93                                             
CONECT   33   32   34   94   95                                             
CONECT   34   33   96   97   98                                             
CONECT   35   21   36   99  100                                             
CONECT   36   35   37  101  102                                             
CONECT   37   36   38  103  104                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   12                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  208    0
END

RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
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   -9.9236    1.7255    2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7512    1.8868    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974    1.4690    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    1.6279   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8954    1.3165   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -0.0541   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -0.7205   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -2.0460   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -2.2890   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.7895   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4084   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1186    0.5949    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.3197    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4832   -1.3527   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3056   -1.1610   -1.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0982   -0.3177   -3.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9909   -0.8442    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5409    0.8194    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₆₄O₆

Average Mass

568.8800 Da

Monoisotopic Mass

568.47029 Da

IUPAC Name

(6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione

Traditional Name

(6R,12R)-6,12-bis(hydroxymethyl)-6,12-diundecyl-1,7-dioxacyclododecane-2,8-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCCCC)CCCC(=O)O1

InChI Identifier

InChI=1S/C34H64O6/c1-3-5-7-9-11-13-15-17-19-25-33(29-35)27-21-23-32(38)40-34(30-36,28-22-24-31(37)39-33)26-20-18-16-14-12-10-8-6-4-2/h35-36H,3-30H2,1-2H3/t33-,34-/m1/s1

InChI Key

OTCVHAIYZWVNGN-KKLWWLSJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	19572575

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Long chain fatty alcohol
Macrolide
Fatty alcohol
Dicarboxylic acid or derivatives
Fatty acyl
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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
logP	8.09	ALOGPS
logP	9.54	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	162.89 m³·mol⁻¹	ChemAxon
Polarizability	69.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003680

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58110045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44222047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Takinolide dimer (NP0008554)

MOL for NP0008554 (Takinolide dimer)

3D MOL for NP0008554 (Takinolide dimer)

3D SDF for NP0008554 (Takinolide dimer)

3D-SDF for NP0008554 (Takinolide dimer)

PDB for NP0008554 (Takinolide dimer)

3D PDB for NP0008554 (Takinolide dimer)

SMILES for NP0008554 (Takinolide dimer)

INCHI for NP0008554 (Takinolide dimer)

Structure for NP0008554 (Takinolide dimer)

3D Structure for NP0008554 (Takinolide dimer)