NP-MRD: Showing NP-Card for [15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid (NP0211375)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 09:38:21 UTC

Updated at

2022-09-05 09:38:21 UTC

NP-MRD ID

NP0211375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid

Description

{[15-(3,5-Dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxy}sulfonic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. [15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid is found in Pentapora fascialis. {[15-(3,5-Dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512322D          

 58 59  0  0  0  0            999 V2000
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    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
    2.1434  -10.3125    0.0000 O   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
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756  -12.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006  -13.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    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
  4  3  1  4  0  0  0
  4  5  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  9 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  2  0  0  0  0
 50 53  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
M  END

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
    1.7935   -1.8772   -6.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -1.9938   -5.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.2456   -4.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.2244   -4.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.5185   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.5598   -2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    1.3833   -1.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1642    0.1116   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.0731   -0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2507    0.9583   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    0.8172    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.3040    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    2.8407    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    3.4449    3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    4.9396    3.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    5.6322    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    5.9664    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    6.6362   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    6.9358   -1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    7.0049   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    6.6857    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    7.0505    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    6.0192    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.3394    1.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -2.1567    1.7505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -2.1309    1.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3090   -2.4800    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -3.9451   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -4.4927   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -4.1139   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.5610   -3.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -4.4793   -4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.2646   -4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.2534   -5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.1373   -5.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -0.1240   -6.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.0370   -4.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.0503   -3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.9405   -2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -3.1359   -3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -0.8276    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.6029    2.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0119    0.8599    2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.0190    3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.1339    4.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.2633    6.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    1.3079    7.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    2.6406    8.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.3520    3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -2.4446    2.8250 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6885   -2.3204    3.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -2.2961    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -3.9951    3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    1.5031   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    3.0169    0.0807 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1199    3.0284    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    4.0097   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    3.5336    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -2.0272   -7.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.8511   -6.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -2.5965   -6.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -2.7458   -5.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.4390   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -0.0483   -4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.3130   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.5876   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.5425   -3.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    2.3023   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    0.1046   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.7691   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -1.0268   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.8556   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.9550   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    1.3729    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -0.2745    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.0182    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    0.9990    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    3.1178    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    3.1857    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    3.1537    3.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    3.0167    4.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    5.3483    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    5.2398    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    5.6640    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    7.4290   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    7.5173   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    7.5464    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    5.8001    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -2.9393    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -2.4204    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -1.8617   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -4.5266    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -4.1142    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -4.1796   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -5.5975   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -3.0470   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -4.6433   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -3.8977   -4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -5.6126   -3.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7704   -5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -5.3142   -3.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.2723   -5.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    0.7041   -6.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.1732   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -1.5300   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -3.9131   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376   -0.7819    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.0127    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.7324    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.1052    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.4335    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.4122    3.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.3046    5.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.1257    6.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.5740    7.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405    3.1501    7.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    2.4391    9.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.2539    7.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -4.0094    3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    3.2022   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 26 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 42 49  1  0
 49 50  1  0
 50 53  1  0
 50 51  2  0
 50 52  2  0
  7 54  1  0
 54 55  1  0
 55 58  1  0
 55 56  2  0
 55 57  2  0
 23 16  1  0
 40 33  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  4 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  1
  8 69  1  0
  8 70  1  0
  9 71  1  6
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 17 84  1  0
 19 85  1  0
 20 86  1  0
 22 87  1  0
 23 88  1  0
 26 89  1  1
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 34102  1  0
 36103  1  0
 37104  1  0
 39105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  6
 43110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 46114  1  0
 47115  1  0
 48116  1  0
 48117  1  0
 48118  1  0
 53119  1  0
 58120  1  0
M  END


  Mrv1533004251512322D          

 58 59  0  0  0  0            999 V2000
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -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
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    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
    2.1434  -10.3125    0.0000 O   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
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756  -12.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006  -13.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    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
  4  3  1  4  0  0  0
  4  5  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  9 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  2  0  0  0  0
 50 53  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CCC(CC(CCCCCCC1=CC(O)=CC(O)=C1)SSC(CCCCCCC1=CC(O)=CC(O)=C1)CC(CC=CC=CC)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O12S4/c1-3-5-7-15-21-39(53-57(47,48)49)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)55-56-42(32-40(54-58(50,51)52)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-38(46)28-34/h3-8,15-16,25-30,39-46H,9-14,17-24,31-32H2,1-2H3,(H,47,48,49)(H,50,51,52)

> <INCHI_KEY>
CXWSWAOHTLBFGD-UHFFFAOYSA-N

> <FORMULA>
C42H62O12S4

> <MOLECULAR_WEIGHT>
887.19

> <EXACT_MASS>
886.312412132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
96.73071797818173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
11.460931398666666

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9681597375709732

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5702199794385372

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916049666

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999995

> <JCHEM_REFRACTIVITY>
240.50420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      18.672 -18.480   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      20.005 -19.250   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      32.008 -23.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      24.006 -13.860   0.000  0.00  0.00           S+0
HETATM   51  O   UNK     0      24.776 -15.194   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      23.236 -12.526   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.340 -13.090   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   55  S   UNK     0      17.338 -23.870   0.000  0.00  0.00           S+0
HETATM   56  O   UNK     0      16.568 -22.536   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.108 -25.204   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.004 -24.640   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   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
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   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   26   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   42   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54    7   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Value	Source
{[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxy}sulfonate	Generator
{[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}pentadeca-2,4-dien-7-yl]oxy}sulphonate	Generator
{[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}pentadeca-2,4-dien-7-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₄₂H₆₂O₁₂S₄

Average Mass

887.1900 Da

Monoisotopic Mass

886.31241 Da

IUPAC Name

{[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxy}sulfonic acid

Traditional Name

[15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC=CC=CCC(CC(CCCCCCC1=CC(O)=CC(O)=C1)SSC(CCCCCCC1=CC(O)=CC(O)=C1)CC(CC=CC=CC)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C42H62O12S4/c1-3-5-7-15-21-39(53-57(47,48)49)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)55-56-42(32-40(54-58(50,51)52)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-38(46)28-34/h3-8,15-16,25-30,39-46H,9-14,17-24,31-32H2,1-2H3,(H,47,48,49)(H,50,51,52)

InChI Key

CXWSWAOHTLBFGD-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
Pentapora fascialis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic disulfide
Dialkyldisulfide
Sulfenyl compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	11.46	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	240.5 m³·mol⁻¹	ChemAxon
Polarizability	96.73 Å³	ChemAxon
Number of Rings	2	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

73837335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid (NP0211375)

MOL for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

3D MOL for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

3D SDF for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

3D-SDF for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

PDB for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

3D PDB for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

SMILES for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

INCHI for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

Structure for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)

3D Structure for NP0211375 ([15-(3,5-dihydroxyphenyl)-9-{[1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}pentadeca-2,4-dien-7-yl]oxysulfonic acid)