NP-MRD: Showing NP-Card for Phomoxanthone A (NP0003825)

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Record Information

Version

2.0

Created at

2020-12-09 00:57:59 UTC

Updated at

2021-07-15 16:47:29 UTC

NP-MRD ID

NP0003825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomoxanthone A

Provided By

NPAtlas

Description

Phomoxanthone A is found in Phomopsis. It was first documented in 2001 (PMID: 11520217). Based on a literature review very few articles have been published on [(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

 92 97  0  0  0  0            999 V2000
   -7.1935    1.7731   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.0256   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029    3.1297   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    1.0635   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.3678   -1.4421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6047    0.1857   -1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661    0.7063   -0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1218   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.7208   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8987    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.4991    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.6964    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.2902    3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    2.4974    4.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.7141    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.5098    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.9332    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.2100    2.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913    0.6390    2.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2898    0.6144    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.6634   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    1.6342   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.5997    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.4175    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.0961    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.2114    5.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.2998    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.1966    5.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -1.6411    4.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4696   -2.1794    3.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114   -2.8037    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.2732    1.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3108   -1.6755    0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.1315   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.5553   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -2.1814   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1059   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9201   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.3418   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.1601   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    0.9428   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.3360   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.1232   -5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.0222   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.7131   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -0.3813   -4.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.7900   -2.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3536   -2.1935   -1.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1221   -2.6517   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.0273   -0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4971   -1.2837    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.1816    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.4599    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -0.8412    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1212    1.1719   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    1.1882   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972    2.7513   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.5758   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    2.2098   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    2.8094    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    3.1561    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    2.3091    5.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.0911    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    1.6255    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    1.2834   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.8989   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    2.6257   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.3625    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -2.3062    5.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -1.7323    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -3.0800    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.2537    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.8889    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.7145    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.4284    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.8400   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -2.7719   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.5165   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.5924   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    2.2345   -3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    1.4421   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -0.7633   -5.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -2.6745   -3.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.5168   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -3.0186   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.2001   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -3.7840   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.4460   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.7507   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.1176    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4714    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.9294    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 44  6  1  0  0  0  0
 50  6  1  0  0  0  0
 41  8  1  0  0  0  0
 16 10  1  0  0  0  0
 32 18  1  0  0  0  0
 25 15  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 14 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  6  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 40 81  1  0  0  0  0
 43 82  1  0  0  0  0
 47 83  1  0  0  0  0
 47 84  1  0  0  0  0
 48 85  1  1  0  0  0
 49 86  1  0  0  0  0
 49 87  1  0  0  0  0
 49 88  1  0  0  0  0
 50 89  1  1  0  0  0
 53 90  1  0  0  0  0
 53 91  1  0  0  0  0
 53 92  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -7.1935    1.7731   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.0256   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029    3.1297   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    1.0635   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.3678   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.1857   -1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661    0.7063   -0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1218   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.7208   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8987    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.4991    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.6964    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.2902    3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    2.4974    4.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.7141    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.5098    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.9332    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.2100    2.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913    0.6390    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898    0.6144    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.6634   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    1.6342   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.5997    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.4175    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.0961    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.2114    5.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.2998    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.1966    5.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -1.6411    4.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.1794    3.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114   -2.8037    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.2732    1.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3108   -1.6755    0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.1315   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.5553   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -2.1814   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1059   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9201   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.3418   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.1601   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    0.9428   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.3360   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.1232   -5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.0222   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.7131   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -0.3813   -4.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.7900   -2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -2.1935   -1.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1221   -2.6517   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.0273   -0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4971   -1.2837    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.1816    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.4599    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117483D          

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M  END
> <DATABASE_ID>
NP0003825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C2=C1C(O[H])=C1C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O2)C([H])([H])OC(=O)C([H])([H])[H])C1=C2O[C@]3(C(=C(O[H])C2=C(O[H])C([H])=C1[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-44,47-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
ZCLZNQUALWMDDN-ACMZUNAXSA-N

> <FORMULA>
C38H38O16

> <MOLECULAR_WEIGHT>
750.706

> <EXACT_MASS>
750.215985144

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06195369696812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a-yl]methyl acetate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.7171998226666676

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.562037089715868

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.906636160568371

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6891542123049605

> <JCHEM_POLAR_SURFACE_AREA>
238.71999999999997

> <JCHEM_REFRACTIVITY>
183.68300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[4,4'-bixanthene]-10a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -7.1935    1.7731   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.0256   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029    3.1297   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    1.0635   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.3678   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.1857   -1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661    0.7063   -0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1218   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.7208   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8987    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.4991    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.6964    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.2902    3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    2.4974    4.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.7141    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.5098    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.9332    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923    0.2100    2.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913    0.6390    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898    0.6144    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.6634   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    1.6342   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.5997    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.4175    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.0961    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.2114    5.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.2998    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.1966    5.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -1.6411    4.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.1794    3.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114   -2.8037    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.2732    1.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3108   -1.6755    0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.1315   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.5553   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -2.1814   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1059   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9201   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.3418   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.1601   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    0.9428   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.3360   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.1232   -5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.0222   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.7131   -3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -0.3813   -4.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.7900   -2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -2.1935   -1.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1221   -2.6517   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.0273   -0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4971   -1.2837    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.1816    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.4599    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -0.8412    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1212    1.1719   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817    1.1882   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972    2.7513   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.5758   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    2.2098   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    2.8094    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    3.1561    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    2.3091    5.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.0911    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    1.6255    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    1.2834   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.8989   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    2.6257   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.3625    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -2.3062    5.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -1.7323    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -3.0800    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.2537    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.8889    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.7145    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.4284    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.8400   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -2.7719   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.5165   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.5924   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    2.2345   -3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    1.4421   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -0.7633   -5.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -2.6745   -3.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -1.5168   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -3.0186   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.2001   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -3.7840   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.4460   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -0.7507   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.1176    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.4714    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.9294    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  9 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 44  6  1  0
 50  6  1  0
 41  8  1  0
 16 10  1  0
 32 18  1  0
 25 15  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  0
  5 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  6
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
 40 81  1  0
 43 82  1  0
 47 83  1  0
 47 84  1  0
 48 85  1  1
 49 86  1  0
 49 87  1  0
 49 88  1  0
 50 89  1  1
 53 90  1  0
 53 91  1  0
 53 92  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      -7.194   1.773  -2.522  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.848   2.026  -1.948  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.603   3.130  -1.401  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.859   1.063  -2.004  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.622   1.368  -1.442  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.605   0.186  -1.589  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.466   0.706  -0.974  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.364   1.122  -1.669  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.700   1.721  -0.946  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.498   1.899   0.473  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.723   2.499   0.852  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.107   2.696   2.134  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   2.290   3.197  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.669   2.497   4.473  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.900   1.714   2.848  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.313   1.510   1.515  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.526   0.933   1.268  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.292   0.210   2.148  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.791   0.639   2.155  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.290   0.614   0.865  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.026   1.663  -0.033  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.510   1.634  -1.411  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.359   2.600   0.436  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.827   0.418   3.546  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.765   1.096   3.837  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.479   1.211   5.226  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.584  -0.300   4.609  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.725   0.197   5.718  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.153  -1.641   4.261  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.470  -2.179   3.039  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.111  -2.804   3.409  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.349  -1.273   1.882  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.311  -1.676   0.988  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.559  -2.131  -0.305  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.496  -2.555  -1.247  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.763  -2.181  -0.679  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.753   2.106  -1.699  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.781   1.920  -3.094  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.737   1.342  -3.741  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.766   1.160  -5.124  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.341   0.943  -3.016  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.458   0.336  -3.739  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.455   0.123  -5.113  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.515  -0.022  -3.040  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.643  -0.713  -3.718  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.958  -0.381  -4.872  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.351  -1.790  -2.970  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.354  -2.193  -1.870  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.122  -2.652  -2.575  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.196  -1.027  -0.962  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.497  -1.284   0.222  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.085  -1.182   1.463  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.324  -1.460   2.713  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.293  -0.841   1.462  0.00  0.00           O+0
HETATM   55  H   UNK     0      -7.121   1.172  -3.450  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.782   1.188  -1.761  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.697   2.751  -2.678  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.673   1.576  -0.356  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.105   2.210  -1.942  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.358   2.809   0.006  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.040   3.156   2.413  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.254   2.309   5.310  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.318  -0.091   2.752  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.894   1.626   2.646  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.571   1.283  -1.491  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.892   0.899  -1.981  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.351   2.626  -1.870  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.325   0.363   5.760  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.760  -2.306   5.112  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.223  -1.732   4.319  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.085  -3.080   2.725  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.651  -2.254   4.254  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.197  -3.889   3.618  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.491  -2.715   2.490  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.288  -1.428   1.259  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.314  -1.840  -2.066  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.549  -2.772  -0.725  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.850  -3.517  -1.718  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.575   2.592  -1.228  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.636   2.235  -3.672  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.548   1.442  -5.693  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.560  -0.763  -5.561  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.494  -2.675  -3.638  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.287  -1.517  -2.514  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.879  -3.019  -1.328  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.196  -2.200  -2.230  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.111  -3.784  -2.561  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.147  -2.446  -3.692  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.248  -0.751  -0.648  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.458  -2.118   2.530  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.997  -0.471   3.121  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.024  -1.929   3.452  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   44   50                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   60                                                  
CONECT   12   11   13   61                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   62                                                       
CONECT   15   13   16   25                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24   32                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   65   66   67                                             
CONECT   23   21                                                            
CONECT   24   18   25   27                                                  
CONECT   25   24   26   15                                                  
CONECT   26   25   68                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   69   70                                             
CONECT   30   29   31   32   71                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   33   18   75                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   76   77   78                                             
CONECT   36   34                                                            
CONECT   37    9   38   79                                                  
CONECT   38   37   39   80                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   81                                                       
CONECT   41   39   42    8                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   82                                                       
CONECT   44   42   45    6                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   83   84                                             
CONECT   48   47   49   50   85                                             
CONECT   49   48   86   87   88                                             
CONECT   50   48   51    6   89                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   90   91   92                                             
CONECT   54   52                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   26                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   40                                                            
CONECT   82   43                                                            
CONECT   83   47                                                            
CONECT   84   47                                                            
CONECT   85   48                                                            
CONECT   86   49                                                            
CONECT   87   49                                                            
CONECT   88   49                                                            
CONECT   89   50                                                            
CONECT   90   53                                                            
CONECT   91   53                                                            
CONECT   92   53                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
   -7.1935    1.7731   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482    2.0256   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029    3.1297   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6217    1.3678   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.1857   -1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4661    0.7063   -0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.1218   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.7208   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8987    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.4991    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.6964    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8998    1.7141    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7913    0.6390    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3587    2.5997    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.4175    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.0961    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5843   -0.2998    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1533   -1.6411    4.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.1794    3.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114   -2.8037    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.2732    1.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3108   -1.6755    0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.1315   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -2.5553   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -2.1814   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1059   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.9201   -3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.3418   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.1601   -5.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    0.9428   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.3360   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.1232   -5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.0222   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3536   -2.1935   -1.8697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1221   -2.6517   -2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.0273   -0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3235   -1.4599    2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -0.8412    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0399    3.1561    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3183   -0.0911    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    1.6255    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705    1.2834   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.8989   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    2.6257   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.3625    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -2.3062    5.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -1.7323    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -3.0800    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.2537    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.8889    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.7145    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.4284    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.8400   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -2.7719   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.5165   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8787   -3.0186   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1471   -2.4460   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0244   -1.9294    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  9 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 44  6  1  0
 50  6  1  0
 41  8  1  0
 16 10  1  0
 32 18  1  0
 25 15  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  0
  5 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  6
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
 40 81  1  0
 43 82  1  0
 47 83  1  0
 47 84  1  0
 48 85  1  1
 49 86  1  0
 49 87  1  0
 49 88  1  0
 50 89  1  1
 53 90  1  0
 53 91  1  0
 53 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(5R,5'r,6R,6'r,10AR,10'ar)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[4,4'-bixanthene]-10a-yl]methyl acetic acid	Generator
Phomo-xanthone a	MeSH

Chemical Formula

C₃₈H₃₈O₁₆

Average Mass

750.7060 Da

Monoisotopic Mass

750.21599 Da

IUPAC Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[4,4'-bixanthene]-10a-yl]methyl acetate

Traditional Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-10'a-[(acetyloxy)methyl]-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[4,4'-bixanthene]-10a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)C2=C(O)C3=C(O)C=CC(=C3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)C1=C2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(=O)C3=C(O)C2=C(O)C=C1

InChI Identifier

InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-44,47-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1

InChI Key

ZCLZNQUALWMDDN-ACMZUNAXSA-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
Phomopsis	NPAtlas	11520217

Species Where Detected

Species Name	Source	Reference
Phomopsis sp.	KNApSAcK Database	22123792

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	2.83	ALOGPS
logP	1.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.91	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.68 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	6	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

NPA012139

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8208578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10033008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phomoxanthone A (NP0003825)

MOL for NP0003825 (Phomoxanthone A)

3D MOL for NP0003825 (Phomoxanthone A)

3D SDF for NP0003825 (Phomoxanthone A)

3D-SDF for NP0003825 (Phomoxanthone A)

PDB for NP0003825 (Phomoxanthone A)

3D PDB for NP0003825 (Phomoxanthone A)

SMILES for NP0003825 (Phomoxanthone A)

INCHI for NP0003825 (Phomoxanthone A)

Structure for NP0003825 (Phomoxanthone A)

3D Structure for NP0003825 (Phomoxanthone A)