NP-MRD: Showing NP-Card for methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate (NP0322233)

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Record Information

Version

2.0

Created at

2022-09-12 00:53:39 UTC

Updated at

2022-09-12 00:53:39 UTC

NP-MRD ID

NP0322233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate

Description

Methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate 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. methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate is found in Sorangium cellulosum. Based on a literature review very few articles have been published on methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202532D          

 61 61  0  0  0  0            999 V2000
  -15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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  2  0  0  0  0
  3  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
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
 32 34  1  0  0  0  0
 34 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
 37 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 30 61  1  0  0  0  0
M  END

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   17.2075    3.7507    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2945    3.1004   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2820    2.2225   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327    2.0762    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.5532   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1849    0.6816   -2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444   -0.4071   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0408   -1.4265   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -0.5678   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    0.2235   -0.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7156    1.4994   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265   -0.5642   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -1.9030   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1865   -2.3072   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152   -1.4739   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236   -0.8614   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -0.1899    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -0.5915    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -1.9538    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.9886    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.0079    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -2.8001    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -1.4934    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -0.3941    2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.1550    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -1.9841    1.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0368   -1.9959    2.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -1.1262    0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.9667   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.3644   -0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0544   -2.5800   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -2.4193   -1.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2423   -2.1234   -2.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -3.6444   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -3.2204   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7532   -3.7170   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616   -2.7400   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0918   -1.9934    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.1517    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2382   -1.7396   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1816   -1.4955    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1974   -0.7178    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9008    0.2485   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    1.3438   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2098    1.8969   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6829    2.3512    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8944    2.6414    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    3.6489    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9143    4.1015   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882    3.4934    0.8995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1236    4.6614    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    3.2561   -0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5941    4.2351   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    1.8439   -0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7432    1.4900   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    1.5271    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2683    2.2465    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    1.9104    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.0524   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    1.6700   -1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.2692   -0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    3.8276    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270    3.1335    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6865    4.7317    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3491    2.3810   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3234    1.0057   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4952    0.1684   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3651    1.3441   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2794   -2.0033   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9058   -0.8616   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7383   -2.1682   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8119   -1.4313    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2329    0.2997    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4189    2.1519   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501    0.0265   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027   -0.7166   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1829   -2.5660   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626   -3.3582    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965   -2.5606    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    0.2982   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    0.9289   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.1446    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -2.7304    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.0110    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -4.0439    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -3.6555    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.8343    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -0.0064    3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.4377    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.1621    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -2.9358    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0322233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCCC(O)CC(OC(=O)CC(O)C(C)C(O)C(C)C(O)C(C)CC=CC=CC1)C(C)C(O)C=C(C)C=CC=CC=CC=CC=CCC(O)C=C(C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3

> <INCHI_KEY>
MAHWDQYQMAFDQA-UHFFFAOYSA-N

> <FORMULA>
C50H78O11

> <MOLECULAR_WEIGHT>
855.163

> <EXACT_MASS>
854.554413332

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.42814195866202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate

> <JCHEM_LOGP>
6.063787264666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.373117550664979

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.935500173310057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4931640639719377

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
253.45690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -28.007  -3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -26.674  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -25.340  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   61                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   30                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoic acid	Generator

Chemical Formula

C₅₀H₇₈O₁₁

Average Mass

855.1630 Da

Monoisotopic Mass

854.55441 Da

IUPAC Name

methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate

Traditional Name

methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate

CAS Registry Number

Not Available

SMILES

COC1CCCC(O)CC(OC(=O)CC(O)C(C)C(O)C(C)C(O)C(C)CC=CC=CC1)C(C)C(O)C=C(C)C=CC=CC=CC=CC=CCC(O)C=C(C)CCC(=O)OC

InChI Identifier

InChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3

InChI Key

MAHWDQYQMAFDQA-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
Sorangium cellulosum	LOTUS Database	35616633

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

Macrolide
Long chain fatty alcohol
Fatty alcohol
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Methyl ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.06	ChemAxon
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	253.46 m³·mol⁻¹	ChemAxon
Polarizability	100.43 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

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

74389818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate (NP0322233)

MOL for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

3D MOL for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

3D SDF for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

3D-SDF for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

PDB for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

3D PDB for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

SMILES for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

INCHI for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

Structure for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)

3D Structure for NP0322233 (methyl 6,20-dihydroxy-4,18-dimethyl-21-(4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)docosa-4,8,10,12,14,16,18-heptaenoate)