NP-MRD: Showing NP-Card for quiquesetinerviusin C (NP0035463)

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Record Information

Version

2.0

Created at

2021-06-20 18:54:06 UTC

Updated at

2021-06-30 00:06:27 UTC

NP-MRD ID

NP0035463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quiquesetinerviusin C

Provided By

JEOL Database JEOL Logo

Description

QUIQUESETINERVIUSIN C belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. quiquesetinerviusin C is found in Calamus quiquesetinervius. quiquesetinerviusin C was first documented in 2010 (Chang, C. -L., et al.). Based on a literature review very few articles have been published on QUIQUESETINERVIUSIN C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120543D          

 83 86  0  0  0  0            999 V2000
   -6.5604    1.7961    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.3691   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7075    0.6970    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.2276   -0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6669   -1.0855   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.3059   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -2.5072   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -3.4875   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -4.6602   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.3021   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -4.3617   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -4.2255    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -2.0966   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0393   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9282    1.3350   -0.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7119    1.0078    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.8800    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.9367   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.3814    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.1377    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2685    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.5632    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1358    3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.7923    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.2009    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.2676   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.7152   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.0574   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.3121   -2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.4608   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.8175   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -2.2772   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.5956   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3090   -1.6989    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -0.5451   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.2263   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.3385    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.1373    2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    0.7384    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    2.0814    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    2.8984    3.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    2.5688    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6939    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.2596   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9018   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.7404   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -3.5863   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.9257    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    2.3231    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    2.4537    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.2508   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    0.7034   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    0.9758   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.5465   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.6810   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -5.1924   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -3.4048    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -4.0966    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.1513    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.9077    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.7760    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.7788    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    2.0656   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -0.5250    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.2280    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.8216    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.4434    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    3.1653    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.9644   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.3165   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.6394   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.4104    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -2.5787   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -3.6094   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.1845    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.3717    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.7820    3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    3.6151    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    2.0717   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -3.1761   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -4.2205   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -4.2397   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -3.0088   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4 14  1  0  0  0  0
  2  1  1  0  0  0  0
 10 13  2  0  0  0  0
 14 26  1  0  0  0  0
 28 27  2  0  0  0  0
 13  5  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 30 44  1  0  0  0  0
 11 12  1  0  0  0  0
 44 45  2  0  0  0  0
 45 27  1  0  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  8  9  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 20  2  0  0  0  0
 30 31  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  2  0  0  0  0
 20 21  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  1  0  0  0  0
 21 22  2  0  0  0  0
 34 35  1  0  0  0  0
  6  7  1  0  0  0  0
 35 37  1  0  0  0  0
 22 24  1  0  0  0  0
 35 36  2  0  0  0  0
 14 15  1  0  0  0  0
 37 38  2  0  0  0  0
 24 25  2  0  0  0  0
 38 39  1  0  0  0  0
 25 19  1  0  0  0  0
 39 40  2  0  0  0  0
  7  8  2  0  0  0  0
 40 42  1  0  0  0  0
 22 23  1  0  0  0  0
 42 43  2  0  0  0  0
 43 37  1  0  0  0  0
 17 18  2  0  0  0  0
 40 41  1  0  0  0  0
 27 26  1  0  0  0  0
  4 53  1  6  0  0  0
 14 61  1  1  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
 13 60  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
  9 56  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 23 66  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 28 69  1  0  0  0  0
 44 80  1  0  0  0  0
 29 70  1  0  0  0  0
 47 81  1  0  0  0  0
 47 82  1  0  0  0  0
 47 83  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 41 77  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.5604    1.7961    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.3691   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.6970    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.2276   -0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6669   -1.0855   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.3059   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -2.5072   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -3.4875   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -4.6602   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.3021   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -4.3617   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -4.2255    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -2.0966   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0393   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9282    1.3350   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0078    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.8800    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.9367   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.3814    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.1377    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2685    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.5632    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1358    3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.7923    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.2009    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.2676   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.7152   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.0574   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.3121   -2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.4608   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.8175   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -2.2772   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.5956   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -1.6989    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -0.5451   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.2263   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.3385    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.1373    2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    0.7384    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    2.0814    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    2.8984    3.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    2.5688    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6939    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.2596   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9018   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.7404   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -3.5863   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.9257    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    2.3231    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    2.4537    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.2508   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    0.7034   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    0.9758   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.5465   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.6810   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -5.1924   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -3.4048    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -4.0966    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.1513    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.9077    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.7760    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.7788    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    2.0656   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -0.5250    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.2280    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.8216    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.4434    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    3.1653    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.9644   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.3165   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.6394   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.4104    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -2.5787   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -3.6094   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.1845    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.3717    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.7820    3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    3.6151    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    2.0717   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -3.1761   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -4.2205   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -4.2397   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -3.0088   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  8 10  1  0
  3  2  1  0
  4 14  1  0
  2  1  1  0
 10 13  2  0
 14 26  1  0
 28 27  2  0
 13  5  1  0
 17 19  1  0
 10 11  1  0
 15 16  1  0
 30 44  1  0
 11 12  1  0
 44 45  2  0
 45 27  1  0
  4  5  1  0
 28 29  1  0
 29 30  2  0
  8  9  1  0
 45 46  1  0
 46 47  1  0
 19 20  2  0
 30 31  1  0
  5  6  2  0
 31 32  2  0
 20 21  1  0
 32 33  1  0
 16 17  1  0
 33 34  1  0
 21 22  2  0
 34 35  1  0
  6  7  1  0
 35 37  1  0
 22 24  1  0
 35 36  2  0
 14 15  1  0
 37 38  2  0
 24 25  2  0
 38 39  1  0
 25 19  1  0
 39 40  2  0
  7  8  2  0
 40 42  1  0
 22 23  1  0
 42 43  2  0
 43 37  1  0
 17 18  2  0
 40 41  1  0
 27 26  1  0
  4 53  1  6
 14 61  1  1
 15 62  1  0
 15 63  1  0
  6 54  1  0
  7 55  1  0
 13 60  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
  9 56  1  0
 20 64  1  0
 21 65  1  0
 24 67  1  0
 25 68  1  0
 23 66  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 28 69  1  0
 44 80  1  0
 29 70  1  0
 47 81  1  0
 47 82  1  0
 47 83  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 38 75  1  0
 39 76  1  0
 42 78  1  0
 43 79  1  0
 41 77  1  0
M  END


  Mrv1652306202120543D          

 83 86  0  0  0  0            999 V2000
   -6.5604    1.7961    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.3691   -0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7075    0.6970    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.2276   -0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6669   -1.0855   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.3059   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -2.5072   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -3.4875   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -4.6602   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.3021   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -4.3617   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -4.2255    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -2.0966   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0393   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9282    1.3350   -0.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7119    1.0078    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.8800    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.9367   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.3814    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.1377    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.2685    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.5632    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1358    3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.7923    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.2009    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.2676   -1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.7152   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.0574   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.3121   -2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.4608   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.8175   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -2.2772   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.5956   -0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3090   -1.6989    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -0.5451   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.2263   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.3385    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.1373    2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    0.7384    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099    2.0814    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    2.8984    3.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    2.5688    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6939    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.2596   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9018   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.7404   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -3.5863   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    0.9257    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    2.3231    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    2.4537    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.2508   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    0.7034   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    0.9758   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.5465   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.6810   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -5.1924   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -3.4048    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -4.0966    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.1513    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.9077    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.7760    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.7788    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    2.0656   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -0.5250    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.2280    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.8216    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.4434    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    3.1653    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.9644   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.3165   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.6394   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.4104    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -2.5787   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -3.6094   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.1845    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.3717    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.7820    3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    3.6151    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    2.0717   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -3.1761   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -4.2205   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -4.2397   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -3.0088   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4 14  1  0  0  0  0
  2  1  1  0  0  0  0
 10 13  2  0  0  0  0
 14 26  1  0  0  0  0
 28 27  2  0  0  0  0
 13  5  1  0  0  0  0
 17 19  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 30 44  1  0  0  0  0
 11 12  1  0  0  0  0
 44 45  2  0  0  0  0
 45 27  1  0  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  8  9  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 20  2  0  0  0  0
 30 31  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  2  0  0  0  0
 20 21  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  1  0  0  0  0
 21 22  2  0  0  0  0
 34 35  1  0  0  0  0
  6  7  1  0  0  0  0
 35 37  1  0  0  0  0
 22 24  1  0  0  0  0
 35 36  2  0  0  0  0
 14 15  1  0  0  0  0
 37 38  2  0  0  0  0
 24 25  2  0  0  0  0
 38 39  1  0  0  0  0
 25 19  1  0  0  0  0
 39 40  2  0  0  0  0
  7  8  2  0  0  0  0
 40 42  1  0  0  0  0
 22 23  1  0  0  0  0
 42 43  2  0  0  0  0
 43 37  1  0  0  0  0
 17 18  2  0  0  0  0
 40 41  1  0  0  0  0
 27 26  1  0  0  0  0
  4 53  1  6  0  0  0
 14 61  1  1  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
 13 60  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
  9 56  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 23 66  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 28 69  1  0  0  0  0
 44 80  1  0  0  0  0
 29 70  1  0  0  0  0
 47 81  1  0  0  0  0
 47 82  1  0  0  0  0
 47 83  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035463

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O11/c1-4-44-34(26-12-17-29(39)31(21-26)42-2)33(22-46-36(41)25-10-15-28(38)16-11-25)47-30-18-7-23(20-32(30)43-3)6-5-19-45-35(40)24-8-13-27(37)14-9-24/h5-18,20-21,33-34,37-39H,4,19,22H2,1-3H3/b6-5+/t33-,34+/m0/s1

> <INCHI_KEY>
LJOCWJVELQVODF-SYHVOMKVSA-N

> <FORMULA>
C36H36O11

> <MOLECULAR_WEIGHT>
644.673

> <EXACT_MASS>
644.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6484629515272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-ethoxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-[(E)-4-hydroxybenzoyloxy]prop-1-en-1-yl]-2-methoxyphenoxy}propyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
6.886439349

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.773932769079435

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.187623986957519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9958949174859053

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
174.20619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-ethoxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-[(E)-4-hydroxybenzoyloxy]prop-1-en-1-yl]-2-methoxyphenoxy}propyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -6.5604    1.7961    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    1.3691   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.6970    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.2276   -0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6669   -1.0855   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.3059   -2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -2.5072   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -3.4875   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -4.6602   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.3021   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -4.3617   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530   -4.2255    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -2.0966   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0393   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9282    1.3350   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0078    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1316   -2.2596   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9018   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.7404   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7238   -2.6810   -4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -5.1924   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -3.4048    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -4.0966    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -5.1513    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.9077    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.7760    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6415    3.1653    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.9644   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.3165   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.6394   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.4104    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -2.5787   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -3.6094   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.1845    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.3717    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    3.7820    3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    3.6151    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    2.0717   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -3.1761   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -4.2205   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -4.2397   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -3.0088   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 77  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.560   1.796   1.270  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.933   1.369  -0.042  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.707   0.697   0.249  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.032   0.228  -0.931  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.667  -1.085  -1.378  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.942  -1.306  -2.737  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.511  -2.507  -3.156  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.800  -3.487  -2.216  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.354  -4.660  -2.655  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.533  -3.302  -0.856  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.862  -4.362  -0.050  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.553  -4.226   1.332  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.967  -2.097  -0.442  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.520   0.039  -0.630  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.928   1.335  -0.035  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.712   1.008   0.671  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.316   1.880   0.564  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.306   2.937  -0.046  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.490   1.381   1.335  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.489   0.138   1.983  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.602  -0.269   2.722  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.712   0.563   2.811  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.763   0.136   3.566  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.739   1.792   2.160  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.625   2.201   1.420  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.879  -0.268  -1.896  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.591  -0.715  -1.794  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.378   0.057  -2.432  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.724  -0.312  -2.369  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.114  -1.461  -1.670  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.536  -1.817  -1.646  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.179  -2.277  -0.561  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.643  -2.596  -0.552  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.309  -1.699   0.343  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.749  -0.545  -0.215  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.669  -0.226  -1.391  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.335   0.339   0.827  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.704  -0.137   2.092  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.241   0.738   3.039  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.410   2.081   2.720  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.927   2.898   3.679  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.058   2.569   1.466  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.522   1.694   0.517  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.132  -2.260  -1.072  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.217  -1.902  -1.159  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.135  -2.740  -0.582  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.710  -3.586  -1.580  0.00  0.00           C+0
HETATM   48  H   UNK     0      -6.752   0.926   1.907  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.503   2.323   1.099  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.883   2.454   1.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.731   2.251  -0.660  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.617   0.703  -0.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.138   0.976  -1.729  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.705  -0.547  -3.479  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.724  -2.681  -4.207  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.483  -5.192  -1.846  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.120  -3.405   1.784  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.476  -4.097   1.486  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.852  -5.151   1.833  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.744  -1.908   0.604  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.391  -0.776   0.091  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.593   1.779   0.711  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.750   2.066  -0.832  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.629  -0.525   1.924  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.599  -1.228   3.231  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.452   0.822   3.554  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.605   2.443   2.221  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.642   3.165   0.916  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.092   0.964  -2.958  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.466   0.317  -2.856  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.086  -1.639  -2.569  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.655  -2.410   0.381  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.093  -2.579  -1.552  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.784  -3.609  -0.163  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.574  -1.185   2.356  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.528   0.372   4.021  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.069   3.782   3.300  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.191   3.615   1.207  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.245   2.072  -0.466  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.403  -3.176  -0.556  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.945  -4.221  -2.043  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.435  -4.240  -1.087  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.236  -3.009  -2.347  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1   51   52                                             
CONECT    3    4    2                                                       
CONECT    4    3   14    5   53                                             
CONECT    5   13    4    6                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   56                                                       
CONECT   10    8   13   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   57   58   59                                             
CONECT   13   10    5   60                                                  
CONECT   14    4   26   15   61                                             
CONECT   15   16   14   62   63                                             
CONECT   16   15   17                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   66                                                       
CONECT   24   22   25   67                                                  
CONECT   25   24   19   68                                                  
CONECT   26   14   27                                                       
CONECT   27   28   45   26                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   44   29   31                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73   74                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   75                                                  
CONECT   39   38   40   76                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   77                                                       
CONECT   42   40   43   78                                                  
CONECT   43   42   37   79                                                  
CONECT   44   30   45   80                                                  
CONECT   45   44   27   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   81   82   83                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   47                                                            
CONECT   82   47                                                            
CONECT   83   47                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₁

Average Mass

644.6730 Da

Monoisotopic Mass

644.22576 Da

IUPAC Name

(2S,3R)-3-ethoxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-[(E)-4-hydroxybenzoyloxy]prop-1-en-1-yl]-2-methoxyphenoxy}propyl 4-hydroxybenzoate

Traditional Name

(2S,3R)-3-ethoxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-[(E)-4-hydroxybenzoyloxy]prop-1-en-1-yl]-2-methoxyphenoxy}propyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C(O[C@@]([H])(C([H])([H])OC(=O)C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC([H])([H])C([H])([H])[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C36H36O11/c1-4-44-34(26-12-17-29(39)31(21-26)42-2)33(22-46-36(41)25-10-15-28(38)16-11-25)47-30-18-7-23(20-32(30)43-3)6-5-19-45-35(40)24-8-13-27(37)14-9-24/h5-18,20-21,33-34,37-39H,4,19,22H2,1-3H3/b6-5+/t33-,34+/m0/s1

InChI Key

LJOCWJVELQVODF-SYHVOMKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calamus quiquesetinervius	JEOL database	Chang, C. -L., et al, J. Nat. Prod. 73, 1482 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Methoxyphenol
Benzylether
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	5.65	ALOGPS
logP	6.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	174.21 m³·mol⁻¹	ChemAxon
Polarizability	66.65 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

25053679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49866359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang, C. -L., et al. (2010). Chang, C. -L., et al, J. Nat. Prod. 73, 1482 (2010). J. Nat. Prod..

Showing NP-Card for quiquesetinerviusin C (NP0035463)

MOL for NP0035463 (quiquesetinerviusin C)

3D MOL for NP0035463 (quiquesetinerviusin C)

3D SDF for NP0035463 (quiquesetinerviusin C)

3D-SDF for NP0035463 (quiquesetinerviusin C)

PDB for NP0035463 (quiquesetinerviusin C)

3D PDB for NP0035463 (quiquesetinerviusin C)

SMILES for NP0035463 (quiquesetinerviusin C)

INCHI for NP0035463 (quiquesetinerviusin C)

Structure for NP0035463 (quiquesetinerviusin C)

3D Structure for NP0035463 (quiquesetinerviusin C)