NP-MRD: Showing NP-Card for Curtisian D (NP0003254)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:23 UTC

Updated at

2021-07-15 16:45:55 UTC

NP-MRD ID

NP0003254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian D

Provided By

NPAtlas

Description

Curtisian D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Curtisian D is found in Paxillus curtisii and Pseudomerulius curtisii. Based on a literature review very few articles have been published on curtisian D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 78 81  0  0  0  0            999 V2000
   -3.7459   -5.3671    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.0230    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.4310    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.2937   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.0363   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.9461   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.1683   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.2645   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.5011   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1446   -3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3458   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.5051   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    2.0305    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    3.1563   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    3.7826   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    4.9235   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    3.2687   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    2.1543   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.5351   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7838   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.3850    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.7460    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.7748    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1906    4.2962    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1740    4.3051    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    5.6566    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -0.5563   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3151   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.1423   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.2228   -2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.1250   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7636    0.2857    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1718    0.5583    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.4653    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1553    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.1802    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.1710    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.8768    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.8614   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.0142   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -3.7146   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2951   -4.4993    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -3.4213    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -6.1428    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.5335    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -5.5459   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -0.6157   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1406    3.7910    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    3.3826    3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.2118    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    5.2230    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    5.8069    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.6285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.0920   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.6522    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.1020    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -1.4716    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.9471    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.3581    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.2067    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.6688    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4047   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -5.3960   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0966   -2.8738    1.8544 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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 39  5  1  0  0  0  0
 46 40  1  0  0  0  0
 18 12  1  0  0  0  0
 38 33  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
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 13 53  1  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   -3.1819   -4.0230    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7794    3.7826   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    4.9235   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6198   -6.2884    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.7847    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.8738    1.8544 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 11 19  2  0
 19 20  1  0
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 21 22  2  0
 21 23  1  0
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 19 27  1  0
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 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
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 33 34  2  0
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 39  5  1  0
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 18 12  1  0
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 37 72  1  0
 38 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
M  END


  Mrv1652307012117073D          

 78 81  0  0  0  0            999 V2000
   -3.7459   -5.3671    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.0230    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.4310    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.2937   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.0363   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.9461   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.1683   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.2645   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.5011   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1446   -3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3458   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.5051   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    2.0305    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    3.1563   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    3.7826   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    4.9235   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    3.2687   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    2.1543   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.5351   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7838   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.3850    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.7460    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.7748    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1906    4.2962    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1740    4.3051    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    5.6566    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -0.5563   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3151   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.1423   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.2228   -2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.1250   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7636    0.2857    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1718    0.5583    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.4653    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1553    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.1802    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.1710    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.8768    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.8614   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.0142   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -3.7146   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -4.8076   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -5.2171    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.3105    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -4.4993    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -3.4213    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -6.1428    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6884    1.7676   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1793    3.8877   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    3.7910    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    3.3826    3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.2118    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    5.2230    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    5.8069    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.6285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.0920   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.6522    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.1020    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -1.4716    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.9471    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.3581    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.2067    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.6688    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4047   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -5.3960   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -6.2884    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.7847    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.8738    1.8544 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
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 31 65  1  0  0  0  0
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 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 46 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])=C(C2=C([H])C([H])=C(O[H])C([H])=C2[H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O11/c1-20(36)19-29(42)46-35-31(25-12-16-27(40)17-13-25)33(44-22(3)38)32(43-21(2)37)30(24-10-14-26(39)15-11-24)34(35)45-28(41)18-9-23-7-5-4-6-8-23/h4-8,10-17,20,36,39-40H,9,18-19H2,1-3H3/t20-/m0/s1

> <INCHI_KEY>
PUNBBVSDMLIVQU-UHFFFAOYSA-N

> <FORMULA>
C35H32O11

> <MOLECULAR_WEIGHT>
628.63

> <EXACT_MASS>
628.19446185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.14235082828436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-bis(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.204857993666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.773361504715517

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169159658835266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6210007045197816

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
164.96509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -3.7459   -5.3671    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.0230    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.4310    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.2937   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.0363   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.9461   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.1683   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.2645   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.5011   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1446   -3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3458   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.5051   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    2.0305    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    3.1563   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    3.7826   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    4.9235   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    3.2687   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    2.1543   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.5351   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7838   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.3850    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.7460    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.7748    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    4.2962    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1740    4.3051    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    5.6566    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -0.5563   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3151   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.1423   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.2228   -2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.1250   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.2857    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    0.5583    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.4653    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1553    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.1802    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.1710    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.8768    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.8614   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.0142   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -3.7146   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -4.8076   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -5.2171    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.3105    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -4.4993    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -3.4213    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -6.1428    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.5335    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -5.5459   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -0.6157   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -1.8511   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -2.3252   -3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.5600    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    3.5303    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    4.7317   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    3.7756   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.7676   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    4.3972    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    3.8877   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    3.7910    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    3.3826    3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.2118    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    5.2230    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    5.8069    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.6285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.0920   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.6522    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.1020    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -1.4716    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.9471    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.3581    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.2067    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.6688    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4047   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -5.3960   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -6.2884    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.7847    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.8738    1.8544 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 39  5  1  0
 46 40  1  0
 18 12  1  0
 38 33  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  1
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  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      -3.746  -5.367   0.075  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.182  -4.023   0.188  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.248  -3.431   1.323  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.571  -3.294  -0.805  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.043  -2.036  -0.695  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.872  -0.946  -0.838  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.216  -1.168  -1.090  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.689  -1.264  -2.396  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.115  -1.501  -2.737  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.862  -1.145  -3.330  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.341   0.346  -0.728  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.176   1.505  -0.866  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.913   2.030   0.173  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.706   3.156  -0.002  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.779   3.783  -1.220  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.591   4.923  -1.365  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.043   3.269  -2.284  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.266   2.154  -2.087  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.001   0.535  -0.478  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.461   1.784  -0.364  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.037   2.385   0.768  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.017   1.746   1.827  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.562   3.775   0.602  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.191   4.296   1.850  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.174   4.305   2.964  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.506   5.657   1.613  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.179  -0.556  -0.336  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.157  -0.315  -0.085  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.092  -0.142  -1.095  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.661  -0.223  -2.273  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.531   0.125  -0.805  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.764   0.286   0.678  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.172   0.558   1.027  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.057  -0.465   1.303  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.365  -0.155   1.633  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.781   1.180   1.686  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.883   2.171   1.410  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.590   1.877   1.082  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.680  -1.861  -0.440  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.184  -3.014  -0.281  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.695  -3.715  -1.324  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.507  -4.808  -1.078  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.819  -5.217   0.191  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.631  -6.311   0.480  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.295  -4.499   1.260  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.495  -3.421   0.998  0.00  0.00           C+0
HETATM   47  H   UNK     0      -2.983  -6.143   0.294  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.644  -5.534   0.698  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.056  -5.546  -0.989  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.578  -0.616  -3.204  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.684  -1.851  -1.844  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.191  -2.325  -3.491  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.871   1.560   1.137  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.274   3.530   0.865  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.545   4.732  -1.640  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.114   3.776  -3.233  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.688   1.768  -2.943  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.373   4.397   0.438  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.179   3.888  -0.314  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.141   3.791   2.126  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.382   3.383   3.591  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.834   4.212   2.507  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.285   5.223   3.579  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.585   5.807   0.625  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.219  -0.629  -1.182  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.766   1.092  -1.295  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.427  -0.652   1.209  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.132   1.102   1.074  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.682  -1.472   1.248  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.055  -0.947   1.848  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.823   1.358   1.952  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.195   3.207   1.448  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.860   2.669   0.858  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.458  -3.405  -2.326  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.936  -5.396  -1.890  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.620  -6.288   0.595  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.514  -4.785   2.275  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.097  -2.874   1.854  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   50   51   52                                             
CONECT   10    8                                                            
CONECT   11    6   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   55                                                       
CONECT   17   15   18   56                                                  
CONECT   18   17   12   57                                                  
CONECT   19   11   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   58   59                                             
CONECT   24   23   25   26   60                                             
CONECT   25   24   61   62   63                                             
CONECT   26   24   64                                                       
CONECT   27   19   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   65   66                                             
CONECT   32   31   33   67   68                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   38   72                                                  
CONECT   38   37   33   73                                                  
CONECT   39   27   40    5                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   74                                                  
CONECT   42   41   43   75                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   76                                                       
CONECT   45   43   46   77                                                  
CONECT   46   45   40   78                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -3.7459   -5.3671    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.0230    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.4310    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.2937   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.0363   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.9461   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.1683   -1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.2645   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.5011   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1446   -3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.3458   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    1.5051   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    2.0305    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    3.1563   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    3.7826   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    4.9235   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    3.2687   -2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    2.1543   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    0.5351   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7838   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.3850    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.7460    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.7748    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    4.2962    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1740    4.3051    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    5.6566    1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -0.5563   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3151   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.1423   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.2228   -2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.1250   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.2857    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    0.5583    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.4653    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -0.1553    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.1802    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.1710    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.8768    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.8614   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.0142   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -3.7146   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -4.8076   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -5.2171    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.3105    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -4.4993    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -3.4213    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -6.1428    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.5335    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -5.5459   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -0.6157   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -1.8511   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -2.3252   -3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.5600    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    3.5303    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    4.7317   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145    3.7756   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.7676   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    4.3972    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    3.8877   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    3.7910    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    3.3826    3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.2118    2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    5.2230    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    5.8069    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.6285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.0920   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -0.6522    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.1020    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -1.4716    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.9471    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.3581    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.2067    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.6688    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4047   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -5.3960   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -6.2884    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.7847    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.8738    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  1 47  1  0
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  1 49  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Curtisian-D	MeSH

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

5,6-bis(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate

Traditional Name

5,6-bis(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)OC1=C(OC(=O)CCC2=CC=CC=C2)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H32O11/c1-20(36)19-29(42)46-35-31(25-12-16-27(40)17-13-25)33(44-22(3)38)32(43-21(2)37)30(24-10-14-26(39)15-11-24)34(35)45-28(41)18-9-23-7-5-4-6-8-23/h4-8,10-17,20,36,39-40H,9,18-19H2,1-3H3

InChI Key

PUNBBVSDMLIVQU-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
Paxillus curtisii	NPAtlas	10805570
Pseudomerulius curtisii	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Tetracarboxylic acid or derivatives
Biphenyl
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Hydroxy acid
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.8	ALOGPS
logP	5.2	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.97 m³·mol⁻¹	ChemAxon
Polarizability	65.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005737

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015493

Chemspider ID

9939264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65699

Good Scents ID

Not Available

References

General References

Showing NP-Card for Curtisian D (NP0003254)

MOL for NP0003254 (Curtisian D)

3D MOL for NP0003254 (Curtisian D)

3D SDF for NP0003254 (Curtisian D)

3D-SDF for NP0003254 (Curtisian D)

PDB for NP0003254 (Curtisian D)

3D PDB for NP0003254 (Curtisian D)

SMILES for NP0003254 (Curtisian D)

INCHI for NP0003254 (Curtisian D)

Structure for NP0003254 (Curtisian D)

3D Structure for NP0003254 (Curtisian D)