NP-MRD: Showing NP-Card for 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid (NP0011812)

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Record Information

Version

2.0

Created at

2021-01-05 21:23:06 UTC

Updated at

2021-07-15 17:09:59 UTC

NP-MRD ID

NP0011812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid

Provided By

NPAtlas

Description

4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid is found in Trichophyton rubrum. Based on a literature review very few articles have been published on 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 82 84  0  0  0  0            999 V2000
   -8.5744    2.3892    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    2.0674    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    0.9650   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.0740   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    2.3831    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0010   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.1438   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.1512    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -0.5466    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0067    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.4543   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.7740   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6169   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.1021   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3415    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.5106    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5189    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.6091   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.4327    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.4972   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.7983   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.3934   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -2.5825   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -0.2071   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9727   -0.0644   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    0.4691   -1.5844 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.6668    1.2374   -2.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584    1.3521   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -0.7960   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.8595    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    2.1466    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7488    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.8173    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.0856    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0994    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.4045    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2772    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.7222    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.1888   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.3589   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2263   -1.3198   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922   -2.6048   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118   -0.2367   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4725   -0.3751   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0994   -0.1465   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1513   -0.7538    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0432    1.5152    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067    2.6934    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629    3.2695    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    2.2896    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    2.6390   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    3.1814    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.6291   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -0.1286   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.1006   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4461   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.1037   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.2259   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -3.2186    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -2.7081   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -3.3931   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   -2.8862   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8388   -2.3517   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.3907   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    1.9734    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    2.9515    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4324    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.1696    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.8044    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6247    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.9372    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.0158    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.5748    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.9219    3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.0244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -2.9461   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -3.0598   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9102   -2.6619   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0258   -2.6564   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738   -3.4833   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6240   -0.8243    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 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
  6 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 43  3  1  0  0  0  0
 37 10  1  0  0  0  0
 32 19  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
 12 53  1  0  0  0  0
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 21 59  1  0  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -8.5744    2.3892    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    2.0674    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    0.9650   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.0740   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    2.3831    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0010   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.1438   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.1512    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -0.5466    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0067    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.4543   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.7740   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6169   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.1021   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3415    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.5106    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5189    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.6091   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.4327    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.4972   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.7983   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.3934   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -2.5825   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -0.2071   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9727   -0.0644   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8584    1.3521   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -0.7960   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4333    2.1466    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7488    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.8173    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.0856    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0994    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.4045    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2927   -2.7081   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -3.3931   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8388   -2.3517   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.3907   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    1.9734    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    2.9515    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4324    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.1696    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.8044    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6247    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.9372    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.0158    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.5748    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.9219    3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.0244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -2.9461   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -3.0598   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9102   -2.6619   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0258   -2.6564   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738   -3.4833   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6240   -0.8243    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 15 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
  6 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43  3  1  0
 37 10  1  0
 32 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 46 82  1  0
M  END


  Mrv1652307012121563D          

 82 84  0  0  0  0            999 V2000
   -8.5744    2.3892    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    2.0674    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    0.9650   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.0740   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    2.3831    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0010   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.1438   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.1512    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -0.5466    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0067    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.4543   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.7740   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6169   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.1021   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3415    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.5106    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5189    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.6091   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.4327    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.4972   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.7983   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.3934   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -2.5825   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -0.2071   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9727   -0.0644   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    0.4691   -1.5844 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.6668    1.2374   -2.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584    1.3521   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -0.7960   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.8595    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    2.1466    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7488    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.8173    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.0856    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0994    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.4045    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2772    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.7222    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.1888   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.3589   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2263   -1.3198   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922   -2.6048   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118   -0.2367   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4725   -0.3751   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0994   -0.1465   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1513   -0.7538    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0432    1.5152    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067    2.6934    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629    3.2695    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    2.2896    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    2.6390   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    3.1814    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.6291   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -0.1286   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.1006   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4461   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.1037   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.2259   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -3.2186    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -2.7081   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -3.3931   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   -2.8862   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8388   -2.3517   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.3907   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    1.9734    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    2.9515    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4324    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.1696    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.8044    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6247    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.9372    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.0158    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.5748    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.9219    3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.0244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -2.9461   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -3.0598   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9102   -2.6619   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0258   -2.6564   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738   -3.4833   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6240   -0.8243    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 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
  6 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43  3  1  0  0  0  0
 37 10  1  0  0  0  0
 32 19  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 38 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 46 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C(=C(OC(=O)C2=C(C(=C(OC(=O)C3=C(C(=C(O[S](=O)(=O)O[H])C(=C3OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C2O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O13S/c1-12-15(4)25(43-32(37)23-14(3)17(6)27(45-46(38,39)40)20(9)29(23)42-11)18(7)24(33)21(12)31(36)44-26-16(5)13(2)22(30(34)35)28(41-10)19(26)8/h33H,1-11H3,(H,34,35)(H,38,39,40)

> <INCHI_KEY>
BWGCUMHTLPQADR-UHFFFAOYSA-N

> <FORMULA>
C32H36O13S

> <MOLECULAR_WEIGHT>
660.69

> <EXACT_MASS>
660.187662393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64796932369987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
8.826705532333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7821855365658497

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2517376046589392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2905081444822075

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
169.17080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   -8.5744    2.3892    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    2.0674    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4202    0.9650   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.0740   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    2.3831    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0010   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.1438   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.1512    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -0.5466    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0067    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.4543   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.7740   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6169   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.1021   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3415    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.5106    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5189    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.6091   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.4327    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6668    1.2374   -2.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584    1.3521   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -0.7960   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.8595    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    2.1466    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7488    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.8173    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.0856    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0994    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.4045    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -0.2772    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.7222    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.1888   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.3589   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2263   -1.3198   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922   -2.6048   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0118   -0.2367   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4725   -0.3751   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0994   -0.1465   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1513   -0.7538    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0432    1.5152    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067    2.6934    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629    3.2695    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    2.2896    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    2.6390   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    3.1814    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.6291   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -0.1286   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.1006   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4461   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.1037   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.2259   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -3.2186    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -2.7081   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -3.3931   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   -2.8862   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8388   -2.3517   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -0.3907   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    1.9734    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    2.9515    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    2.4324    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    1.1696    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.8044    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6247    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.9372    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.0158    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.5748    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.9219    3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.0244   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -2.9461   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -3.0598   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9102   -2.6619   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0258   -2.6564   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738   -3.4833   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6240   -0.8243    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
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 17 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
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 24 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 15 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
  6 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43  3  1  0
 37 10  1  0
 32 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
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 12 53  1  0
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 31 67  1  0
 31 68  1  0
 34 69  1  0
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 34 71  1  0
 36 72  1  0
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 36 74  1  0
 38 75  1  0
 40 76  1  0
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 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 46 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.574   2.389   1.449  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.171   2.067   0.149  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.420   0.965  -0.164  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.033   1.074  -0.163  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.425   2.383   0.179  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.226   0.001  -0.470  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.849   0.144  -0.458  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.095  -0.151   0.682  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.770  -0.547   1.662  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.641   0.007   0.675  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.029   0.454  -0.475  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.838   0.774  -1.705  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.355   0.617  -0.512  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.994   1.102  -1.764  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.144   0.342   0.578  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.543   0.511   0.525  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.357  -0.519   0.139  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.811  -1.609  -0.164  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.803  -0.433   0.058  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.579  -1.497  -0.338  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.972  -2.798  -0.706  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.972  -1.393  -0.408  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.767  -2.583  -0.843  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.593  -0.207  -0.077  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.973  -0.064  -0.135  0.00  0.00           O+0
HETATM   26  S   UNK     0       9.659   0.469  -1.584  0.00  0.00           S+0
HETATM   27  O   UNK     0       8.667   1.237  -2.425  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.858   1.352  -1.283  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.229  -0.796  -2.530  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.792   0.860   0.321  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.433   2.147   0.684  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.424   0.749   0.387  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.667   1.817   0.783  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.309   2.086   2.125  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.517  -0.099   1.703  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.352  -0.405   2.896  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.871  -0.277   1.784  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.403  -0.722   2.953  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.847  -1.189  -0.780  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.021  -2.359  -1.114  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.226  -1.320  -0.788  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.892  -2.605  -1.122  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.012  -0.237  -0.478  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.473  -0.375  -0.486  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.099  -0.147  -1.547  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.151  -0.754   0.663  0.00  0.00           O+0
HETATM   47  H   UNK     0      -9.043   1.515   1.946  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.707   2.693   2.093  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.263   3.269   1.398  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.873   2.290   1.125  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.745   2.639  -0.682  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.200   3.181   0.191  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.499   1.629  -1.534  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.323  -0.129  -2.128  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.108   1.101  -2.489  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.815   0.446  -2.630  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.592   2.104  -2.012  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.084   1.226  -1.642  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.462  -3.219   0.165  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.293  -2.708  -1.588  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.742  -3.537  -1.019  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.551  -3.393  -0.090  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.555  -2.886  -1.868  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.839  -2.352  -0.743  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.534  -0.391  -3.383  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.896   1.973   1.700  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.704   2.951   0.830  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.264   2.432   0.017  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.173   1.170   2.701  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.031   2.804   2.573  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.333   2.625   2.097  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.259  -0.937   2.539  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.813  -1.016   3.648  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.686   0.575   3.313  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.309  -0.922   3.259  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.041  -2.024  -1.484  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.856  -2.946  -0.169  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.529  -3.060  -1.809  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.910  -2.662  -0.676  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.026  -2.656  -2.224  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.274  -3.483  -0.843  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.624  -0.824   1.541  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   50   51   52                                             
CONECT    6    4    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   53   54   55                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   56   57   58                                             
CONECT   15   13   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   24                                                  
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   65                                                       
CONECT   30   24   31   32                                                  
CONECT   31   30   66   67   68                                             
CONECT   32   30   33   19                                                  
CONECT   33   32   34                                                       
CONECT   34   33   69   70   71                                             
CONECT   35   15   36   37                                                  
CONECT   36   35   72   73   74                                             
CONECT   37   35   38   10                                                  
CONECT   38   37   75                                                       
CONECT   39    6   40   41                                                  
CONECT   40   39   76   77   78                                             
CONECT   41   39   42   43                                                  
CONECT   42   41   79   80   81                                             
CONECT   43   41   44    3                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   82                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
   -8.5744    2.3892    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1707    2.0674    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4254    2.3831    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0010   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9935    1.1021   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.3415    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.5106    0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5189    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-(4'-(2'-Methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-(4'-(2'-Methoxy-4'-sulphoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-(4'-(2'-Methoxy-4'-sulphoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid	Generator
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulphooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoate	Generator
4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulphooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₃S

Average Mass

660.6900 Da

Monoisotopic Mass

660.18766 Da

IUPAC Name

4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

Traditional Name

4-{2-hydroxy-4-[2-methoxy-3,5,6-trimethyl-4-(sulfooxy)benzoyloxy]-3,5,6-trimethylbenzoyloxy}-2-methoxy-3,5,6-trimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(O)(=O)=O)C(C)=C3OC)C(C)=C2O)=C(C)C(C)=C1C(O)=O

InChI Identifier

InChI=1S/C32H36O13S/c1-12-15(4)25(43-32(37)23-14(3)17(6)27(45-46(38,39)40)20(9)29(23)42-11)18(7)24(33)21(12)31(36)44-26-16(5)13(2)22(30(34)35)28(41-10)19(26)8/h33H,1-11H3,(H,34,35)(H,38,39,40)

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichophyton rubrum	NPAtlas	23734767

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	2.24	ALOGPS
logP	8.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.17 m³·mol⁻¹	ChemAxon
Polarizability	68.65 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA011037

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid (NP0011812)

MOL for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

3D MOL for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

3D SDF for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

3D-SDF for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

PDB for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

3D PDB for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

SMILES for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

INCHI for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

Structure for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)

3D Structure for NP0011812 (4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid)