NP-MRD: Showing NP-Card for Phomolactonexanthone A (NP0012328)

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Record Information

Version

2.0

Created at

2021-01-05 21:44:32 UTC

Updated at

2021-07-15 17:11:28 UTC

NP-MRD ID

NP0012328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomolactonexanthone A

Provided By

NPAtlas

Description

Phomolactonexanthone A is found in Phomopsis sp. HNY29-2B. Based on a literature review very few articles have been published on [(2R)-8-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 82 87  0  0  0  0            999 V2000
   -5.0920   -4.7594   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.4498   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459   -3.3556   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.2841   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -1.0691   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2177    0.1152   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0883    1.2838   -1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3414    1.5937   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    2.5692   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.7390   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    3.4316   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7205    2.5593   -0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6205    3.3024   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    0.3904    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1003   -0.6175    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -1.2100    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8903    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -1.3638    3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -1.5856    4.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.5985    4.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.3530    3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.8752    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -0.6400    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.2512   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.1173   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.3591   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.2433    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    0.1119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.7535    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    1.0710    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6777    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.2069   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    2.0218    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    2.8451    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    1.9195   -0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3303    0.9405   -1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7197    0.2924   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -0.1122   -1.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4428   -0.7884   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -2.1506   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -2.7497    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.7986   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.6048   -1.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8317    1.7111   -2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8727    1.1036   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2130   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.6346    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.1546    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -5.1120   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -4.6905    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -5.4959   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.0749   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.8881   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.0315   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.7025    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    4.3477   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    2.4171    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.7704   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    3.3226   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    4.3019   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.4593    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.3762    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.9375    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.9768    5.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5681    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.8505   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.5924   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.6702    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.5763    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.6924    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    2.9716   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.5042   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.0847   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.5313   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    0.0343   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.7728   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -3.8563    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.3727    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4282    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.1196   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    2.5257   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.1337   -3.7595 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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 22 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 12  7  1  0  0  0  0
 47 17  1  0  0  0  0
 28 23  1  0  0  0  0
 43 32  1  0  0  0  0
 46 26  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  6  0  0  0
 11 55  1  0  0  0  0
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 29 68  1  0  0  0  0
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 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 45 82  1  0  0  0  0
M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -5.0920   -4.7594   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.4498   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459   -3.3556   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.2841   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -1.0691   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    0.1152   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0883    1.2838   -1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3414    1.5937   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    2.5692   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.7390   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    3.4316   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.5593   -0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6205    3.3024   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    0.3904    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.6175    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -1.2100    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8903    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -1.3638    3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -1.5856    4.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.5985    4.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.3530    3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.8752    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -0.6400    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7949   -0.3591   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.2433    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    0.1119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.7535    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    1.0710    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6777    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.2069   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    2.0218    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    2.8451    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    1.9195   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.9405   -1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7197    0.2924   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -0.1122   -1.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4428   -0.7884   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -2.1506   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8727    1.1036   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8691    3.3226   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2498    0.4593    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.3762    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.9375    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.9768    5.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5681    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.8505   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.5924   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.6702    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.5763    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.6924    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    2.9716   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.5042   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.0847   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.5313   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    0.0343   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.7728   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -3.8563    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.3727    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4282    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.1196   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    2.5257   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.1337   -3.7595 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 22 47  2  0
 47 48  1  0
 48  6  1  0
 12  7  1  0
 47 17  1  0
 28 23  1  0
 43 32  1  0
 46 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  6
 11 55  1  0
 11 56  1  0
 12 57  1  1
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 31 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 41 77  1  0
 41 78  1  0
 41 79  1  0
 44 80  1  0
 44 81  1  0
 45 82  1  0
M  END


  Mrv1652307012121593D          

 82 87  0  0  0  0            999 V2000
   -5.0920   -4.7594   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.4498   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459   -3.3556   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.2841   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -1.0691   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2177    0.1152   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0883    1.2838   -1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3414    1.5937   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    2.5692   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.7390   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    3.4316   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7205    2.5593   -0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6205    3.3024   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    0.3904    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1003   -0.6175    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -1.2100    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8903    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -1.3638    3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -1.5856    4.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.5985    4.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.3530    3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.8752    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -0.6400    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.2512   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.1173   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.3591   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.2433    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    0.1119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.7535    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    1.0710    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6777    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.2069   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    2.0218    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    2.8451    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    1.9195   -0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3303    0.9405   -1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7197    0.2924   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -0.1122   -1.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4428   -0.7884   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -2.1506   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -2.7497    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.7986   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.6048   -1.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8317    1.7111   -2.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8727    1.1036   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2130   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.6346    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.1546    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -5.1120   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -4.6905    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -5.4959   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.0749   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.8881   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.0315   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.7025    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    4.3477   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    2.4171    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.7704   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    3.3226   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    4.3019   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.4593    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.3762    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.9375    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.9768    5.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5681    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.8505   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.5924   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.6702    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.5763    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.6924    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    2.9716   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.5042   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.0847   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.5313   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    0.0343   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.7728   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -3.8563    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.3727    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4282    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.1196   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    2.5257   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.1337   -3.7595 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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 22 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 12  7  1  0  0  0  0
 47 17  1  0  0  0  0
 28 23  1  0  0  0  0
 43 32  1  0  0  0  0
 46 26  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  6  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  1  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  6  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  6  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 45 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])([H])[C@@](OC2=C(C([H])=C1[H])C1=C([H])C([H])=C2O[C@]3(C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O14/c1-14-9-21(39)27-29(43)26-23(47-34(27,12-35)32(14)45-17(4)37)8-6-18(28(26)42)19-5-7-20(38)25-22(40)11-33(48-30(19)25,13-44-16(3)36)31-15(2)10-24(41)46-31/h5-8,14-15,31-32,35,38,42-43H,9-13H2,1-4H3/t14-,15+,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
DRCRIEWXXYROPQ-VVISUSTOSA-N

> <FORMULA>
C34H34O14

> <MOLECULAR_WEIGHT>
666.632

> <EXACT_MASS>
666.194855775

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.85642379955421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-8-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.049788221

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.588663352710368

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1717644786584955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1523153344681187

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999993

> <JCHEM_REFRACTIVITY>
162.7588

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-8-[(5R,6R,10aR)-5-(acetyloxy)-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -5.0920   -4.7594   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -3.4498   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2459   -3.3556   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.2841   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -1.0691   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    0.1152   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0883    1.2838   -1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3414    1.5937   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    2.5692   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.7390   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    3.4316   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.5593   -0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6205    3.3024   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    0.3904    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -0.6175    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3949   -0.8752    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8259    0.1119    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.7535    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    1.0710    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6777    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.2069   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    2.0218    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    2.8451    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    1.9195   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.9405   -1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7197    0.2924   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -0.1122   -1.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4428   -0.7884   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -2.1506   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -2.7497    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.7986   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.6048   -1.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8317    1.7111   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    1.1036   -3.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2130   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.6346    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.1546    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -5.1120   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -4.6905    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -5.4959   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -1.0749   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.8881   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.0315   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.7025    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    4.3477   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    2.4171    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.7704   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    3.3226   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    4.3019   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.4593    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.3762    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.9375    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.9768    5.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5681    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.8505   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.5924   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    0.6702    3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.5763    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    1.6924    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    2.9716   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.5042   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.0847   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.5313   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    0.0343   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.7728   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -3.8563    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.3727    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4282    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.1196   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    2.5257   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.1337   -3.7595 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
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 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
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 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
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 43 44  1  6
 44 45  1  0
 43 46  1  0
 22 47  2  0
 47 48  1  0
 48  6  1  0
 12  7  1  0
 47 17  1  0
 28 23  1  0
 43 32  1  0
 46 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
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  7 54  1  6
 11 55  1  0
 11 56  1  0
 12 57  1  1
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 13 60  1  0
 14 61  1  0
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 25 67  1  0
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 31 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 41 77  1  0
 41 78  1  0
 41 79  1  0
 44 80  1  0
 44 81  1  0
 45 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.092  -4.759  -0.423  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.003  -3.450  -1.080  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.246  -3.356  -2.327  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.666  -2.284  -0.417  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.603  -1.069  -1.120  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.218   0.115  -0.250  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.088   1.284  -1.223  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.341   1.594  -1.799  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.992   2.569  -1.060  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.228   2.739  -0.873  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.933   3.432  -0.490  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.720   2.559  -0.525  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.620   3.302  -1.265  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.208   0.390   0.821  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.100  -0.618   1.894  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.108  -1.210   2.330  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.759  -0.890   2.425  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.599  -1.364   3.695  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.718  -1.586   4.478  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.302  -1.599   4.132  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.248  -1.353   3.294  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.395  -0.875   2.011  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.285  -0.640   1.089  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.339  -1.251  -0.165  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.667  -1.117  -1.087  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.795  -0.359  -0.808  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.853   0.243   0.418  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.826   0.112   1.369  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.954   0.754   2.586  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.001   1.071   0.758  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.056   1.678   2.010  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.941   1.207  -0.143  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.103   2.022   0.163  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.073   2.845   1.110  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.364   1.920  -0.619  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.330   0.941  -1.737  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.720   0.292  -1.828  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.261  -0.112  -1.620  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.443  -0.788  -0.390  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.650  -2.151  -0.289  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.826  -2.750   1.044  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.673  -2.799  -1.377  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.922   0.605  -1.500  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.832   1.711  -2.566  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.873   1.104  -3.798  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.818  -0.213  -1.713  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.706  -0.635   1.560  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.952  -0.155   0.289  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.058  -5.112  -0.242  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.627  -4.691   0.532  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.578  -5.496  -1.096  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.908  -1.075  -1.979  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.624  -0.888  -1.555  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.392   1.032  -2.020  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.256   3.703   0.546  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.809   4.348  -1.120  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.360   2.417   0.514  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.672   2.770  -1.031  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.869   3.323  -2.341  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.548   4.302  -0.836  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.250   0.459   0.429  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.911   1.376   1.294  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.541  -1.938   5.413  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.174  -1.977   5.151  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.241  -1.568   3.681  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.219  -1.851  -0.399  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.634  -1.592  -2.070  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.249   0.670   3.272  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.632   2.576   2.189  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.201   1.692   0.088  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.578   2.972  -0.970  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.246   1.504  -2.710  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.401   1.085  -2.210  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.745  -0.531  -2.541  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.086   0.034  -0.813  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.301  -0.773  -2.490  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.805  -3.856   1.043  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.742  -2.373   1.561  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.951  -2.428   1.682  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.782   2.120  -2.462  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.529   2.526  -2.396  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.645   0.134  -3.760  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   14   48                                             
CONECT    7    6    8   12   54                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   55   56                                             
CONECT   12   11   13    7   57                                             
CONECT   13   12   58   59   60                                             
CONECT   14    6   15   61   62                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   63                                                       
CONECT   20   18   21   64                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   47                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   68                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30   69                                                       
CONECT   32   30   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   70   71                                             
CONECT   36   35   37   38   72                                             
CONECT   37   36   73   74   75                                             
CONECT   38   36   39   43   76                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   77   78   79                                             
CONECT   42   40                                                            
CONECT   43   38   44   46   32                                             
CONECT   44   43   45   80   81                                             
CONECT   45   44   82                                                       
CONECT   46   43   26                                                       
CONECT   47   22   48   17                                                  
CONECT   48   47    6                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   44                                                            
CONECT   81   44                                                            
CONECT   82   45                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R)-8-[(3R,4R,4AR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₃₄O₁₄

Average Mass

666.6320 Da

Monoisotopic Mass

666.19486 Da

IUPAC Name

[(2R)-8-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate

Traditional Name

[(2R)-8-[(5R,6R,10aR)-5-(acetyloxy)-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1CC(=O)O[C@@H]1[C@]1(COC(C)=O)CC(=O)C2=C(O)C=CC(=C2O1)C1=C(O)C2=C(O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(=O)C3=C2O)C=C1

InChI Identifier

InChI=1S/C34H34O14/c1-14-9-21(39)27-29(43)26-23(47-34(27,12-35)32(14)45-17(4)37)8-6-18(28(26)42)19-5-7-20(38)25-22(40)11-33(48-30(19)25,13-44-16(3)36)31-15(2)10-24(41)46-31/h5-8,14-15,31-32,35,38,42-43H,9-13H2,1-4H3/t14-,15+,31+,32-,33-,34+/m1/s1

InChI Key

DRCRIEWXXYROPQ-VVISUSTOSA-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 sp. HNY29-2B	NPAtlas	24335522

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	2.43	ALOGPS
logP	2.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.76 m³·mol⁻¹	ChemAxon
Polarizability	65.86 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

NPA007105

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phomolactonexanthone A (NP0012328)

MOL for NP0012328 (Phomolactonexanthone A)

3D MOL for NP0012328 (Phomolactonexanthone A)

3D SDF for NP0012328 (Phomolactonexanthone A)

3D-SDF for NP0012328 (Phomolactonexanthone A)

PDB for NP0012328 (Phomolactonexanthone A)

3D PDB for NP0012328 (Phomolactonexanthone A)

SMILES for NP0012328 (Phomolactonexanthone A)

INCHI for NP0012328 (Phomolactonexanthone A)

Structure for NP0012328 (Phomolactonexanthone A)

3D Structure for NP0012328 (Phomolactonexanthone A)