NP-MRD: Showing NP-Card for [30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid (NP0195396)

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Record Information

Version

2.0

Created at

2022-09-04 13:15:03 UTC

Updated at

2022-09-04 13:15:03 UTC

NP-MRD ID

NP0195396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

Description

[30-Oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid 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. [30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid is found in Micromonospora chalcea. [30-Oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502132D          

 57 57  0  0  0  0            999 V2000
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717  -11.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467  -10.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 12 42  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 57  1  0  0  0  0
M  END

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
    7.9295    4.8759   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828    3.7859   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    3.7032    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.6051    1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.6756    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    0.5751    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -0.2647    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.9653    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.8340    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -2.5464    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9544   -1.7690   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.8663   -1.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6206    0.2267   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.4180   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    2.7328   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    3.2078    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    3.0618    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    3.8437   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    4.4142    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    4.0381   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    4.0163    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    2.6670    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    2.8260    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954    2.5297   -0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2920    2.9311   -0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8057    4.2182   -1.1234 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2250    4.5204   -0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    5.4453   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    3.7963   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041    1.0946   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0734    0.2593   -0.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2255    0.9721   -0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4794    0.5096   -1.2537 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.0855    1.7091   -1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9798   -0.4538   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6797   -0.2073   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6630   -0.5888    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580   -1.8520    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -2.8806   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -3.1216   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -4.5751   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -4.8727   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -4.8694   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -5.2581   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -4.0528   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -4.5303    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -3.4983    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1544    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.1565    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.2231   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.9234   -2.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -1.5784   -1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -3.5077   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -5.0636    0.0581 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7573   -5.8206    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -5.2163    0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -5.8681   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5182    5.7436   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813    5.1842   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    3.0301   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    4.4659    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    3.0869    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    2.0238    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418    1.2299    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2685    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540    1.0925    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -0.0986    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.2911    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.0168    3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -0.2577    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536   -1.6198    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.5859    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.2360    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -3.1691    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -1.1434   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -2.5206   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.3341   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -0.0325    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.6108   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.3227   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.3324   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    2.5300   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    3.5068   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    4.2831    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.5925    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    3.4472    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.9953    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.2351   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    4.7098   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.9106    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    5.5226    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    4.8094   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    3.0458   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    4.7721    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498    4.2725    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    1.9956    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    2.2909   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206    3.8881    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    2.1852    1.5673 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>
NP0195396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)

> <INCHI_KEY>
ZIKVIJYTFFPQEA-UHFFFAOYSA-N

> <FORMULA>
C40H74O14S3

> <MOLECULAR_WEIGHT>
875.2

> <EXACT_MASS>
874.424070585

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
96.85372334074027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
11.932432212666669

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5075393185241364

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.027349290495346

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799306698378713

> <JCHEM_POLAR_SURFACE_AREA>
217.09999999999997

> <JCHEM_REFRACTIVITY>
222.79150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      14.670 -20.790   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.440 -22.124   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.900 -19.456   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      12.003 -16.170   0.000  0.00  0.00           S+0
HETATM   50  O   UNK     0      13.543 -16.170   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.463 -16.170   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   54  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   55  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
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                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   12                                                       
CONECT   43   26   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   24   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   10   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

View in JSmol

Synonyms

Value	Source
[30-oxo-16-(Sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonate	Generator
[30-oxo-16-(Sulphooxy)-2-[2-(sulphooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulphonate	Generator
[30-oxo-16-(Sulphooxy)-2-[2-(sulphooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₇₄O₁₄S₃

Average Mass

875.2000 Da

Monoisotopic Mass

874.42407 Da

IUPAC Name

[30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

Traditional Name

[30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC=CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)

InChI Key

ZIKVIJYTFFPQEA-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
Micromonospora chalcea	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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	1.35	ALOGPS
logP	11.93	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	217.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	222.79 m³·mol⁻¹	ChemAxon
Polarizability	96.85 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

173504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid (NP0195396)

MOL for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

3D MOL for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

3D SDF for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

3D-SDF for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

PDB for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

3D PDB for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

SMILES for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

INCHI for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

Structure for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)

3D Structure for NP0195396 ([30-oxo-16-(sulfooxy)-2-[2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid)