NP-MRD: Showing NP-Card for 4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0238760)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:12:13 UTC

Updated at

2022-09-06 22:12:13 UTC

NP-MRD ID

NP0238760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Description

4-[(3-Carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Arctium lappa. 4-[(3-Carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521012D          

 56 59  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -5.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -6.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -7.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -8.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -9.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -9.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -8.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -8.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -7.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -5.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -4.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 49 56  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -4.2338   -2.3954   -2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -1.4906   -2.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -1.6492   -3.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -0.2870   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -0.2710   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.3004   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.3483   -2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.2794   -0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.3107   -0.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2225   -1.4158    0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5514   -1.9595    1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -3.2807    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -3.8734    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.7850    2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -4.8839    2.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -6.1654    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -6.6257    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -7.9175    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -8.7868    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069  -10.0817    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -8.3686    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -9.2742    2.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -7.1053    2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -1.0308    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.2075   -0.4704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5556    0.2397   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    1.0947    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    1.5349    1.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    1.4744    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    0.9854    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    1.2727    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.7051   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719    0.9539   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379    1.7911    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6837    2.0806    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320    2.3732    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8861    3.2288    2.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701    2.1070    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.0777   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -1.6630   -2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.2710   -2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    1.0137   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    1.0118   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7042    2.1051   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    2.9396    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.6514    1.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    4.0500    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    4.3071   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    5.4044   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    5.5937   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    6.6223   -2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    7.4513   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    8.4868   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    7.2807   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    8.1367    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    6.2389   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -1.6952   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    0.6014   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.1379   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.6943   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -1.1470   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -0.3722   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.2289   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -2.9868    3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -4.7893    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -5.9889    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -8.2263   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765  -10.4208   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -8.9706    3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -6.8146    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.4488    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.9624    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    2.1405    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    0.2978   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.0455   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833    0.4934   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0166    2.6990    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2139    3.6371    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929    2.5828    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -1.3259   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.0145   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.9572   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.9822    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    4.6641    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    3.6540   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    4.9473   -3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    6.8150   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1589    9.1136   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    8.0063    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    6.1402    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 43  1  0
 43 42  1  0
 42 25  1  0
 25 24  1  0
 24 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 25 39  1  0
 39 41  1  0
 39 40  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 10  9  1  0
 23 16  1  0
 38 31  1  0
 56 49  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  9 62  1  6
 43 83  1  1
 42 81  1  0
 42 82  1  0
 24 71  1  0
 24 72  1  0
 10 63  1  6
 14 64  1  0
 15 65  1  0
 17 66  1  0
 18 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 41 80  1  0
 47 84  1  0
 48 85  1  0
 50 86  1  0
 51 87  1  0
 53 88  1  0
 55 89  1  0
 56 90  1  0
M  END


  Mrv1533004231521012D          

 56 59  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -5.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -6.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -7.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -8.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -9.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -9.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -8.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -8.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -7.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -5.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -4.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 49 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(=O)OC1C(CC(CC1OC(=O)C=CC1=CC=C(O)C(O)=C1)(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)C=CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O18/c39-23-7-1-20(15-26(23)42)4-11-32(47)53-29-18-38(37(51)52,56-35(50)13-6-22-3-9-25(41)28(44)17-22)19-30(36(29)55-34(49)14-10-31(45)46)54-33(48)12-5-21-2-8-24(40)27(43)16-21/h1-9,11-13,15-17,29-30,36,39-44H,10,14,18-19H2,(H,45,46)(H,51,52)

> <INCHI_KEY>
QRKXKYXKGFLNQT-UHFFFAOYSA-N

> <FORMULA>
C38H34O18

> <MOLECULAR_WEIGHT>
778.672

> <EXACT_MASS>
778.174514255

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20363228870164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.850978548666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7731173815323187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.06518948630269

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2837610168834575

> <JCHEM_POLAR_SURFACE_AREA>
301.18

> <JCHEM_REFRACTIVITY>
190.33850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.816 -10.546   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.093 -11.906   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.909 -13.212   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.446 -11.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.169 -13.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.353 -14.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.076 -15.985   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.260 -17.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.279 -17.237   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.095 -18.543   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.002 -15.877   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.541 -15.824   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.186 -14.571   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.539  -9.294   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.262 -10.653   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.355  -7.988   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28   41                                             
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   12   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   10   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
4-[(3-Carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₈H₃₄O₁₈

Average Mass

778.6720 Da

Monoisotopic Mass

778.17451 Da

IUPAC Name

4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Traditional Name

4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)OC1C(CC(CC1OC(=O)C=CC1=CC=C(O)C(O)=C1)(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)C=CC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C38H34O18/c39-23-7-1-20(15-26(23)42)4-11-32(47)53-29-18-38(37(51)52,56-35(50)13-6-22-3-9-25(41)28(44)17-22)19-30(36(29)55-34(49)14-10-31(45)46)54-33(48)12-5-21-2-8-24(40)27(43)16-21/h1-9,11-13,15-17,29-30,36,39-44H,10,14,18-19H2,(H,45,46)(H,51,52)

InChI Key

QRKXKYXKGFLNQT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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

Species Name	Source	Reference
Arctium lappa	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Cyclitol or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.87	ALOGPS
logP	4.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	301.18 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190.34 m³·mol⁻¹	ChemAxon
Polarizability	75.2 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0238760)

MOL for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D MOL for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D SDF for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D-SDF for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

PDB for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D PDB for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

SMILES for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

INCHI for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

Structure for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D Structure for NP0238760 (4-[(3-carboxypropanoyl)oxy]-1,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)