NP-MRD: Showing NP-Card for thiaplidiaquinone B (NP0037165)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:09:06 UTC

Updated at

2021-06-30 00:09:12 UTC

NP-MRD ID

NP0037165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thiaplidiaquinone B

Provided By

JEOL Database JEOL Logo

Description

thiaplidiaquinone B is found in Aplidium conicum. thiaplidiaquinone B was first documented in 2012 (Khalil, I. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122093D          

 83 86  0  0  0  0            999 V2000
   -2.9539   -3.5776   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -4.6312   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -4.3143   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.7344   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -6.8828   -0.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1195   -7.1559    0.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1849   -6.0630    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.1290    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1413    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.9575    2.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8223   -2.6790    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.0902    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8905    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2563    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.8379    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.0328    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -2.5312    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9633    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5735    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7874    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2986    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    3.3319   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7782   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    3.2622   -2.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5316   -3.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4987    4.7732   -3.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1336    4.7614   -1.7851 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5718    5.9289   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    4.6342   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.5116   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.9709   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.0461    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982    1.7003    3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.5840    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.0943    3.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1407    5.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0234    4.6019    5.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0100    4.7812    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.4620    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    5.5143    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    6.2122    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.3852    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6109   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.8203   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.4715   -3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -5.0937   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -3.3869   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.1788   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.8420   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -6.7582   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -7.7795   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -7.3927    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -8.0651    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -7.1511    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -5.4863    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -5.8416    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.2082    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.7914    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -4.1628    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5488    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.3918   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.5023    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.7123   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    4.5166   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    5.3251   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    5.7443   -3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.9934   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    1.1875    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.4185    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.1593    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.5762    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.9627    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.0611    6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.5210    5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.9240    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2463    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    4.2787    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.0842    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    4.9559    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    6.5506    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    5.7152    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.2934    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    7.2340    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 11 16  1  0  0  0  0
 16 15  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  0  0  0  0
 18 30  1  0  0  0  0
 33 34  2  0  0  0  0
 18 19  2  0  0  0  0
 34 36  1  0  0  0  0
 10  9  1  0  0  0  0
 36 37  1  0  0  0  0
  4  2  2  3  0  0  0
 34 35  1  0  0  0  0
  7  6  1  0  0  0  0
 37 38  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  2  3  0  0  0
 18 14  1  0  0  0  0
 39 40  1  0  0  0  0
 19 32  1  0  0  0  0
 39 41  1  0  0  0  0
 32 42  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 42 13  1  0  0  0  0
 14 13  2  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  0  0  0  0
 22 27  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
 27 26  1  6  0  0  0
  9  7  2  0  0  0  0
 27 28  2  0  0  0  0
  5  4  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
  9 57  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 49  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 32 68  1  6  0  0  0
 12 60  1  0  0  0  0
 15 61  1  0  0  0  0
 33 69  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 17 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.9539   -3.5776   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -4.6312   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -4.3143   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.7344   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -6.8828   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -7.1559    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -6.0630    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.1290    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1413    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.9575    2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.6790    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.0902    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8905    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2563    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.8379    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.0328    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -2.5312    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9633    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5735    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7874    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2986    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    3.3319   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7782   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    3.2622   -2.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5316   -3.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    4.7732   -3.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.7614   -1.7851 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5718    5.9289   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    4.6342   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.5116   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.9709   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.0461    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982    1.7003    3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.5840    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.0943    3.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1407    5.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    4.6019    5.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    4.7812    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.4620    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    5.5143    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    6.2122    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.3852    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6109   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.8203   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.4715   -3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -5.0937   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -3.3869   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.1788   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.8420   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -6.7582   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -7.7795   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -7.3927    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -8.0651    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -7.1511    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -5.4863    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -5.8416    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.2082    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.7914    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -4.1628    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5488    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.3918   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.5023    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.7123   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    4.5166   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    5.3251   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    5.7443   -3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.9934   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    1.1875    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.4185    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.1593    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.5762    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.9627    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.0611    6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.5210    5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.9240    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2463    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    4.2787    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.0842    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    4.9559    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    6.5506    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    5.7152    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.2934    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    7.2340    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 12  1  0
 12 11  2  0
 11 16  1  0
 16 15  2  0
 23 30  1  0
 30 31  2  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 32 33  1  0
 18 30  1  0
 33 34  2  0
 18 19  2  0
 34 36  1  0
 10  9  1  0
 36 37  1  0
  4  2  2  3
 34 35  1  0
  7  6  1  0
 37 38  1  0
  2  1  1  0
 38 39  2  3
 18 14  1  0
 39 40  1  0
 19 32  1  0
 39 41  1  0
 32 42  1  0
 16 17  1  0
 22 23  2  0
 42 13  1  0
 14 13  2  0
  7  8  1  0
  6  5  1  0
  2  3  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
  9  7  2  0
 27 28  2  0
  5  4  1  0
 27 29  2  0
 11 10  1  0
 10 58  1  0
 10 59  1  0
  9 57  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 32 68  1  6
 12 60  1  0
 15 61  1  0
 33 69  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 17 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
M  END


  Mrv1652306202122093D          

 83 86  0  0  0  0            999 V2000
   -2.9539   -3.5776   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -4.6312   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -4.3143   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.7344   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -6.8828   -0.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1195   -7.1559    0.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1849   -6.0630    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.1290    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1413    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.9575    2.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8223   -2.6790    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.0902    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8905    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2563    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.8379    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.0328    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -2.5312    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9633    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5735    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7874    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2986    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    3.3319   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7782   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    3.2622   -2.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5316   -3.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4987    4.7732   -3.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1336    4.7614   -1.7851 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5718    5.9289   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    4.6342   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.5116   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.9709   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.0461    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982    1.7003    3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.5840    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.0943    3.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1407    5.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0234    4.6019    5.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0100    4.7812    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.4620    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    5.5143    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    6.2122    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.3852    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6109   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.8203   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.4715   -3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -5.0937   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -3.3869   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.1788   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.8420   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -6.7582   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -7.7795   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -7.3927    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -8.0651    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -7.1511    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -5.4863    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -5.8416    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.2082    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.7914    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -4.1628    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5488    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.3918   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.5023    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.7123   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    4.5166   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    5.3251   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    5.7443   -3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.9934   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    1.1875    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.4185    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.1593    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.5762    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.9627    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.0611    6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.5210    5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.9240    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2463    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    4.2787    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.0842    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    4.9559    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    6.5506    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    5.7152    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.2934    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    7.2340    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 11 16  1  0  0  0  0
 16 15  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  0  0  0  0
 18 30  1  0  0  0  0
 33 34  2  0  0  0  0
 18 19  2  0  0  0  0
 34 36  1  0  0  0  0
 10  9  1  0  0  0  0
 36 37  1  0  0  0  0
  4  2  2  3  0  0  0
 34 35  1  0  0  0  0
  7  6  1  0  0  0  0
 37 38  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  2  3  0  0  0
 18 14  1  0  0  0  0
 39 40  1  0  0  0  0
 19 32  1  0  0  0  0
 39 41  1  0  0  0  0
 32 42  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 42 13  1  0  0  0  0
 14 13  2  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  0  0  0  0
 22 27  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
 27 26  1  6  0  0  0
  9  7  2  0  0  0  0
 27 28  2  0  0  0  0
  5  4  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
  9 57  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 49  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 32 68  1  6  0  0  0
 12 60  1  0  0  0  0
 15 61  1  0  0  0  0
 33 69  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 17 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C3=C2C(=O)C2=C(C3=O)[S](=O)(=O)C([H])([H])C([H])([H])N2[H])C([H])=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO6S/c1-20(2)9-7-11-22(5)13-14-24-18-27-25(19-26(24)36)29-30(28(41-27)17-23(6)12-8-10-21(3)4)33(38)34-31(32(29)37)35-15-16-42(34,39)40/h9-10,13,17-19,28,35-36H,7-8,11-12,14-16H2,1-6H3/b22-13+,23-17+/t28-/m1/s1

> <INCHI_KEY>
RSYQGCBRLDOENZ-QKGSUZRZSA-N

> <FORMULA>
C34H41NO6S

> <MOLECULAR_WEIGHT>
591.76

> <EXACT_MASS>
591.265459218

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.63579915882309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10-hydroxy-2,3,4,5,6,12-hexahydro-1H-7-oxa-4lambda6-thia-1-azatetraphene-4,4,5,12-tetrone

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
6.215952388000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.318195814948485

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.019608868467293

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914621816532164

> <JCHEM_POLAR_SURFACE_AREA>
109.77

> <JCHEM_REFRACTIVITY>
172.3559

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10-hydroxy-1,2,3,6-tetrahydro-7-oxa-4lambda6-thia-1-azatetraphene-4,4,5,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.9539   -3.5776   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -4.6312   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -4.3143   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.7344   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -6.8828   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -7.1559    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -6.0630    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.1290    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1413    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.9575    2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.6790    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.0902    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8905    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2563    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.8379    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.0328    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -2.5312    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9633    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5735    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7874    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2986    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    3.3319   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7782   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    3.2622   -2.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5316   -3.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    4.7732   -3.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.7614   -1.7851 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5718    5.9289   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    4.6342   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.5116   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.9709   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.0461    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982    1.7003    3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.5840    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.0943    3.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1407    5.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    4.6019    5.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    4.7812    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.4620    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    5.5143    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    6.2122    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.3852    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6109   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.8203   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.4715   -3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -5.0937   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -3.3869   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.1788   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.8420   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -6.7582   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -7.7795   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -7.3927    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -8.0651    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -7.1511    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -5.4863    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -5.8416    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.2082    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.7914    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -4.1628    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5488    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.3918   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.5023    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.7123   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    4.5166   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    5.3251   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    5.7443   -3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.9934   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    1.1875    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.4185    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.1593    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.5762    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.9627    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.0611    6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.5210    5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.9240    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2463    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    4.2787    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.0842    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    4.9559    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    6.5506    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    5.7152    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.2934    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    7.2340    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 12  1  0
 12 11  2  0
 11 16  1  0
 16 15  2  0
 23 30  1  0
 30 31  2  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 32 33  1  0
 18 30  1  0
 33 34  2  0
 18 19  2  0
 34 36  1  0
 10  9  1  0
 36 37  1  0
  4  2  2  3
 34 35  1  0
  7  6  1  0
 37 38  1  0
  2  1  1  0
 38 39  2  3
 18 14  1  0
 39 40  1  0
 19 32  1  0
 39 41  1  0
 32 42  1  0
 16 17  1  0
 22 23  2  0
 42 13  1  0
 14 13  2  0
  7  8  1  0
  6  5  1  0
  2  3  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
  9  7  2  0
 27 28  2  0
  5  4  1  0
 27 29  2  0
 11 10  1  0
 10 58  1  0
 10 59  1  0
  9 57  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 32 68  1  6
 12 60  1  0
 15 61  1  0
 33 69  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 17 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.954  -3.578  -2.591  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.215  -4.631  -1.805  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.762  -4.314  -1.581  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.856  -5.734  -1.370  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.303  -6.883  -0.563  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.119  -7.156   0.715  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.185  -6.063   1.777  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.431  -6.129   2.623  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.213  -5.141   1.938  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.200  -3.958   2.869  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.822  -2.679   2.152  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.577  -2.090   2.403  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.217  -0.891   1.781  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.060  -0.256   0.859  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.311  -0.838   0.625  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.676  -2.033   1.252  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.906  -2.531   0.926  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.573   0.963   0.179  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.486   1.573   0.737  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.098   2.787   0.141  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.086   3.299   0.652  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.480   3.332  -1.074  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.594   2.778  -1.647  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.242   3.262  -2.772  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.987   4.532  -3.407  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.499   4.773  -3.439  0.00  0.00           C+0
HETATM   27  S   UNK     0       1.134   4.761  -1.785  0.00  0.00           S+0
HETATM   28  O   UNK     0       0.572   5.929  -1.126  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.573   4.634  -1.940  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.164   1.512  -1.073  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.091   0.971  -1.673  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.150   1.046   1.986  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.598   1.700   3.235  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.191   2.584   4.064  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.600   3.094   3.921  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.421   3.141   5.252  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.023   4.602   5.080  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.010   4.781   3.954  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.841   5.462   2.803  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.939   5.514   1.773  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.403   6.212   2.411  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.008  -0.385   2.129  0.00  0.00           O+0
HETATM   43  H   UNK     0      -2.895  -2.611  -2.081  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.014  -3.820  -2.718  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.514  -3.471  -3.588  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.221  -5.094  -1.041  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.662  -3.387  -1.008  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.256  -4.179  -2.543  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.911  -5.842  -1.621  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.247  -6.758  -0.312  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.354  -7.779  -1.194  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.146  -7.393   0.401  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.732  -8.065   1.192  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.583  -7.151   2.988  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.394  -5.486   3.505  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.305  -5.842   2.029  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.321  -5.208   1.318  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.162  -3.791   3.361  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.480  -4.163   3.671  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.120  -2.549   3.102  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.029  -0.392  -0.058  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.859  -3.502   0.977  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.059   2.712  -3.063  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.388   4.517  -4.426  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.509   5.325  -2.861  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.737   5.744  -3.883  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.022   3.993  -4.003  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.231   1.188   1.908  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.430   1.419   3.461  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.598   4.159   3.671  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.174   2.576   3.151  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.144   2.963   4.862  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.050   3.061   6.148  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.461   2.521   5.460  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.517   4.924   6.005  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.853   5.246   4.976  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.963   4.279   4.120  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.593   5.084   0.828  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.828   4.956   2.084  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.243   6.551   1.594  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.891   5.715   1.569  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.138   6.293   3.214  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.149   7.234   2.110  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    2    5   49                                                  
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   54   55   56                                             
CONECT    9   10    7   57                                                  
CONECT   10    9   11   58   59                                             
CONECT   11   12   16   10                                                  
CONECT   12   13   11   60                                                  
CONECT   13   12   42   14                                                  
CONECT   14   15   18   13                                                  
CONECT   15   14   16   61                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   62                                                       
CONECT   18   30   19   14                                                  
CONECT   19   20   18   32                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   30   22   24                                                  
CONECT   24   23   25   63                                                  
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   22   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31   18                                                  
CONECT   31   30                                                            
CONECT   32   33   19   42   68                                             
CONECT   33   32   34   69                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   70   71   72                                             
CONECT   36   34   37   73   74                                             
CONECT   37   36   38   75   76                                             
CONECT   38   37   39   77                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   78   79   80                                             
CONECT   41   39   81   82   83                                             
CONECT   42   32   13                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -2.9539   -3.5776   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -4.6312   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -4.3143   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.7344   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -6.8828   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -7.1559    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -6.0630    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.1290    2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1413    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.9575    2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -2.6790    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.0902    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.8905    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2563    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.8379    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -2.0328    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -2.5312    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9633    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5735    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7874    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.2986    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    3.3319   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.7782   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    3.2622   -2.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    4.5316   -3.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    4.7732   -3.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.7614   -1.7851 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.5718    5.9289   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    4.6342   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.5116   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.9709   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.0461    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982    1.7003    3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.5840    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.0943    3.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1407    5.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    4.6019    5.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    4.7812    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    5.4620    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    5.5143    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    6.2122    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.3852    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -2.6109   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -3.8203   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -3.4715   -3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -5.0937   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -3.3869   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.1788   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -5.8420   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -6.7582   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -7.7795   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -7.3927    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -8.0651    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -7.1511    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -5.4863    3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -5.8416    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.2082    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.7914    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -4.1628    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5488    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -0.3918   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -3.5023    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.7123   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    4.5166   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    5.3251   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    5.7443   -3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.9934   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    1.1875    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.4185    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    4.1593    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    2.5762    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.9627    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    3.0611    6.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.5210    5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.9240    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    5.2463    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    4.2787    4.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.0842    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    4.9559    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    6.5506    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    5.7152    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    6.2934    3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    7.2340    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 12  1  0
 12 11  2  0
 11 16  1  0
 16 15  2  0
 23 30  1  0
 30 31  2  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 32 33  1  0
 18 30  1  0
 33 34  2  0
 18 19  2  0
 34 36  1  0
 10  9  1  0
 36 37  1  0
  4  2  2  3
 34 35  1  0
  7  6  1  0
 37 38  1  0
  2  1  1  0
 38 39  2  3
 18 14  1  0
 39 40  1  0
 19 32  1  0
 39 41  1  0
 32 42  1  0
 16 17  1  0
 22 23  2  0
 42 13  1  0
 14 13  2  0
  7  8  1  0
  6  5  1  0
  2  3  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
  9  7  2  0
 27 28  2  0
  5  4  1  0
 27 29  2  0
 11 10  1  0
 10 58  1  0
 10 59  1  0
  9 57  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 32 68  1  6
 12 60  1  0
 15 61  1  0
 33 69  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 17 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₆S

Average Mass

591.7600 Da

Monoisotopic Mass

591.26546 Da

IUPAC Name

(6R)-6-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10-hydroxy-2,3,4,5,6,12-hexahydro-1H-7-oxa-4lambda6-thia-1-azatetraphene-4,4,5,12-tetrone

Traditional Name

(6R)-6-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10-hydroxy-1,2,3,6-tetrahydro-7-oxa-4lambda6-thia-1-azatetraphene-4,4,5,12-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C3=C2C(=O)C2=C(C3=O)[S](=O)(=O)C([H])([H])C([H])([H])N2[H])C([H])=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H41NO6S/c1-20(2)9-7-11-22(5)13-14-24-18-27-25(19-26(24)36)29-30(28(41-27)17-23(6)12-8-10-21(3)4)33(38)34-31(32(29)37)35-15-16-42(34,39)40/h9-10,13,17-19,28,35-36H,7-8,11-12,14-16H2,1-6H3/b22-13+,23-17+/t28-/m1/s1

InChI Key

RSYQGCBRLDOENZ-QKGSUZRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium conicum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.14	ALOGPS
logP	6.22	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.36 m³·mol⁻¹	ChemAxon
Polarizability	64.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Khalil, I. M., et al. (2012). Khalil, I. M., et al, J. Nat. Prod. 75, 2256 (2012). J. Nat. Prod..

Showing NP-Card for thiaplidiaquinone B (NP0037165)

MOL for NP0037165 (thiaplidiaquinone B)

3D MOL for NP0037165 (thiaplidiaquinone B)

3D SDF for NP0037165 (thiaplidiaquinone B)

3D-SDF for NP0037165 (thiaplidiaquinone B)

PDB for NP0037165 (thiaplidiaquinone B)

3D PDB for NP0037165 (thiaplidiaquinone B)

SMILES for NP0037165 (thiaplidiaquinone B)

INCHI for NP0037165 (thiaplidiaquinone B)

Structure for NP0037165 (thiaplidiaquinone B)

3D Structure for NP0037165 (thiaplidiaquinone B)