NP-MRD: Showing NP-Card for (2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate (NP0206769)

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Record Information

Version

2.0

Created at

2022-09-05 03:08:30 UTC

Updated at

2022-09-05 03:08:30 UTC

NP-MRD ID

NP0206769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate

Description

Ascotrichester C belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Ascotrichester C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205082D          

 57 60  0  0  1  0            999 V2000
    2.7283   -6.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -6.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9984   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -5.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6988   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -4.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -5.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -6.9671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5891   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -5.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297   -6.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5596   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -7.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8002   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006   -9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3107   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5808  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306  -10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905  -11.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605   -9.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -9.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8803   -8.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 45 57  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -9.5211   -1.3835   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4598   -0.2765   -0.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6487   -0.3307   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -0.4941    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9910   -0.5443   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -0.4458   -1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -0.7035    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -0.7636   -0.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8320   -1.9920    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.4458    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.6504    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    2.1709    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228    3.2264    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411    3.7379    1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    3.7301   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    3.2099   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    3.7233   -2.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    2.1356   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.6405   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    2.1893   -3.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.6162   -1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.2347   -2.7047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4335   -1.2168   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    0.4935   -2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -0.2082   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.2576   -1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    0.2358    0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4820    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7069   -1.2110    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.5106    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.0488    3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.1194    4.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.6483    5.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.7237    7.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.1095    6.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -1.0492    5.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.5334    5.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -0.5089    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.4155    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.8056    3.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.0884    1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    0.1804    0.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9870    1.5261    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.8398   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -0.5786   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   -1.1694   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332   -0.9643   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   -1.5467   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5696   -1.3169   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165   -1.8844   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4286   -0.4756   -3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2205    0.0975   -3.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607    0.9375   -4.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045   -0.1403   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    0.4306   -3.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    1.1737   -4.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5795   -1.6708   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0317   -1.0479   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3645    0.7251   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092    0.3055    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3209    0.3153    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4973   -1.4722    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -0.6620   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.0121    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   -2.9362    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -2.0651   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.4247    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.4123    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.7546    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711    3.3810    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    4.5658   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    4.4959   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    0.8177   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -1.7634   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.6283   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.5016   -4.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2638   -1.2299    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.8020    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.8783    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.4474    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4195    0.2491    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.0015    7.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.5364    7.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -1.6920    5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -0.1217    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6107    1.6270   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    1.7104    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -1.8542   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.6974   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -1.8293   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976   -2.1802   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730   -1.3779   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144   -0.2984   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8137    1.1716   -5.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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 44 96  1  0
 46 97  1  0
 48 98  1  0
 50 99  1  0
 51100  1  0
 53101  1  0
M  END


  Mrv1652309052205082D          

 57 60  0  0  1  0            999 V2000
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   10.5596   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -7.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8002   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006   -9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3107   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5808  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306  -10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905  -11.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605   -9.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -9.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8803   -8.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 45 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)CC(=O)O[C@H](C)CC1=CC(O)=CC(O)=C1C(=O)O[C@H](C)CC(=O)O[C@H](C)CC1=CC(O)=CC(O)=C1C(=O)O[C@H](C)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-22,41-47H,6-10H2,1-5H3/t18-,19-,20-,21-,22-/m1/s1

> <INCHI_KEY>
BBRKLXGZSJEWFQ-ZGJYDULXSA-N

> <FORMULA>
C40H44O17

> <MOLECULAR_WEIGHT>
796.775

> <EXACT_MASS>
796.257849957

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.13717189276599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2-[(2R)-2-{[(3R)-3-{2,4-dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate

> <JCHEM_LOGP>
7.234998780999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.476394115719856

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.003690769545573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834254470337

> <JCHEM_POLAR_SURFACE_AREA>
273.10999999999996

> <JCHEM_REFRACTIVITY>
201.58560000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2R)-2-{[(3R)-3-{2,4-dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.093 -12.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.101 -11.259   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.597  -9.804   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.613 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621 -10.386   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.117  -8.931   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.134 -10.677   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.142  -9.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.638  -8.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.654  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.662  -8.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.158  -7.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.166  -6.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.662  -4.565   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.679  -6.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.183  -7.767   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.695  -8.058   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.175  -8.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.679 -10.386   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.191 -10.677   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.175 -13.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.166 -14.169   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.687 -13.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.695 -12.132   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.142 -10.659   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.207 -12.423   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.215 -11.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.711  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.728 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.736 -10.386   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.232  -8.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.240  -7.767   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.736  -6.311   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      24.752  -8.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.256  -9.513   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.768  -9.804   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.248 -10.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.752 -12.132   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.744 -13.296   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      26.264 -12.423   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.768 -13.878   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.760 -15.042   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.281 -14.169   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.785 -15.624   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.297 -15.915   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.801 -17.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.313 -17.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.817 -19.117   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      34.330 -19.408   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      31.809 -20.281   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.297 -19.990   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.289 -21.154   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      29.793 -18.535   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.281 -18.244   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      27.273 -19.408   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      27.777 -16.789   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   45                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₇

Average Mass

796.7750 Da

Monoisotopic Mass

796.25785 Da

IUPAC Name

(2R)-1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2-[(2R)-2-{[(3R)-3-{2,4-dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate

Traditional Name

(2R)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2R)-2-{[(3R)-3-{2,4-dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CC(=O)O[C@H](C)CC1=CC(O)=CC(O)=C1C(=O)O[C@H](C)CC(=O)O[C@H](C)CC1=CC(O)=CC(O)=C1C(=O)O[C@H](C)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C40H44O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-22,41-47H,6-10H2,1-5H3/t18-,19-,20-,21-,22-/m1/s1

InChI Key

BBRKLXGZSJEWFQ-ZGJYDULXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Isocoumarin
Dihydroxybenzoic acid
2-benzopyran
Salicylic acid or derivatives
Benzopyran
Benzoate ester
Phenylpropane
Benzoic acid or derivatives
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Pyran
Hydroxy acid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.23	ChemAxon
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	201.59 m³·mol⁻¹	ChemAxon
Polarizability	78.14 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58197019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132544542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate (NP0206769)

MOL for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

3D MOL for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

3D SDF for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

3D-SDF for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

PDB for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

3D PDB for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

SMILES for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

INCHI for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

Structure for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)

3D Structure for NP0206769 ((2r)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2-[(2r)-2-{[(3r)-3-{2,4-dihydroxy-6-[(2r)-2-{[(3r)-3-hydroxybutanoyl]oxy}propyl]benzoyloxy}butanoyl]oxy}propyl]-4,6-dihydroxybenzoate)