NP-MRD: Showing NP-Card for (2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate (NP0328069)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 11:12:17 UTC

Updated at

2022-09-12 11:12:17 UTC

NP-MRD ID

NP0328069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate

Description

Penta-O-galloylglucose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. (2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate is found in Liquidambar formosana. (2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate was first documented in 2003 (PMID: 12918916). Based on a literature review a small amount of articles have been published on penta-O-galloylglucose (PMID: 26732310) (PMID: 25918543) (PMID: 17999342).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213122D          

 67 71  0  0  1  0            999 V2000
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   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
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -7.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 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
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 42 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -3.7785   -2.4802   -2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -2.3366   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -2.3308   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5418   -2.5079    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.5377    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -4.2989    1.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -3.7366    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121   -2.9522    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541   -3.1366    2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2739   -2.3049    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207   -4.1557    3.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3464   -4.3832    4.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111   -4.9568    3.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -5.9946    4.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -4.7632    2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.8898    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8782   -0.7754    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.1072    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    0.5211    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -0.0747    3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.7605    4.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -0.7214    5.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.4350    6.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -0.0083    6.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.0655    7.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    0.6858    5.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    1.4130    6.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.6470    4.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5868   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4000   -1.5296    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.2983   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.0853   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -3.2798   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -3.9599   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -4.9141   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -5.5621   -1.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -5.2253    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -6.1973    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -4.5692    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -4.9329    2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -3.6137    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.8132   -0.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3647    0.9617   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.0991   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    1.2485   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.2466   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.3899   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.3734   -3.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.5287   -4.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    1.5165   -6.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    1.7030   -5.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.8599   -6.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    1.7196   -3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    1.8894   -3.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    1.5639   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.8340   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    2.7830   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.8017    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    3.7925   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    3.9437   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    4.8832   -3.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    4.9828   -4.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    5.6802   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    6.6197   -3.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    5.5760   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    6.4112   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515    4.6115   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.2181   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -3.0575   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358   -2.1365    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -1.5620    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1782   -3.8277    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -6.2116    5.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -5.3853    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.2601   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.3272    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -1.4560    7.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -0.4184    8.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    1.5018    7.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.1915    3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -0.6208   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7141   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -5.4060   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.6858   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -5.6280    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -3.1051    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.8279    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.1393    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.9095    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.2371   -3.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.3891   -6.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    1.8500   -7.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    1.9020   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.5831   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    3.2993   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    5.6499   -5.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    7.2543   -3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    6.2906    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    4.5286    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 48  2  0
 48 47  1  0
 47 55  2  0
 55 53  1  0
 53 54  1  0
 53 51  2  0
 51 52  1  0
 47 45  1  0
 45 46  2  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 42 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 29 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 16  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  3  2  1  0
  2  1  2  0
 51 49  1  0
 67 59  1  0
 41 33  1  0
 28 20  1  0
 15  7  1  0
 50 91  1  0
 48 90  1  0
 55 94  1  0
 54 93  1  0
 52 92  1  0
 43 88  1  0
 43 89  1  0
 42 87  1  1
 60 95  1  0
 62 96  1  0
 64 97  1  0
 66 98  1  0
 67 99  1  0
 29 81  1  6
 34 82  1  0
 36 83  1  0
 38 84  1  0
 40 85  1  0
 41 86  1  0
 16 75  1  6
 21 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  0
  3 69  1  6
  8 70  1  0
 10 71  1  0
 12 72  1  0
 14 73  1  0
 15 74  1  0
  2 68  1  0
M  END


  Mrv1652309122213122D          

 67 71  0  0  1  0            999 V2000
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   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
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -7.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 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
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 42 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H32O26/c42-11-28(64-38(59)14-3-20(45)31(54)21(46)4-14)35(66-40(61)16-7-24(49)33(56)25(50)8-16)36(67-41(62)17-9-26(51)34(57)27(52)10-17)29(65-39(60)15-5-22(47)32(55)23(48)6-15)12-63-37(58)13-1-18(43)30(53)19(44)2-13/h1-11,28-29,35-36,43-57H,12H2/t28-,29+,35+,36+/m0/s1

> <INCHI_KEY>
VWEHKCLUPVSLTL-LNMRATFYSA-N

> <FORMULA>
C41H32O26

> <MOLECULAR_WEIGHT>
940.681

> <EXACT_MASS>
940.11818115

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
85.96490638348553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-6-oxo-2,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)hexyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.354658855333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.837222431032444

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.439017110455997

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548942253459519

> <JCHEM_POLAR_SURFACE_AREA>
452.0200000000001

> <JCHEM_REFRACTIVITY>
216.1691

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-6-oxo-2,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)hexyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672  -6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.340  -8.470   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.005 -13.090   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      15.378 -13.727   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7                                                       
CONECT   16    3   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   16   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29   43   56                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
CONECT   56   42   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₂O₂₆

Average Mass

940.6810 Da

Monoisotopic Mass

940.11818 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O

InChI Identifier

InChI=1S/C41H32O26/c42-11-28(64-38(59)14-3-20(45)31(54)21(46)4-14)35(66-40(61)16-7-24(49)33(56)25(50)8-16)36(67-41(62)17-9-26(51)34(57)27(52)10-17)29(65-39(60)15-5-22(47)32(55)23(48)6-15)12-63-37(58)13-1-18(43)30(53)19(44)2-13/h1-11,28-29,35-36,43-57H,12H2/t28-,29+,35+,36+/m0/s1

InChI Key

VWEHKCLUPVSLTL-LNMRATFYSA-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
Liquidambar formosana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Aldehyde
Organooxygen compound
Carbonyl group
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

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

18579456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16177653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun M, Lin Y, Zhang J, Zheng S, Wang S: Online solid-phase extraction with high-performance liquid chromatography and mass spectrometry for the determination of five tannins in traditional Chinese medicine injections. J Sep Sci. 2016 Mar;39(5):889-94. doi: 10.1002/jssc.201501037. Epub 2016 Feb 2. [PubMed:26732310 ]
Deiab S, Mazzio E, Eyunni S, McTier O, Mateeva N, Elshami F, Soliman KF: 1,2,3,4,6-Penta-O-galloylglucose within Galla Chinensis Inhibits Human LDH-A and Attenuates Cell Proliferation in MDA-MB-231 Breast Cancer Cells. Evid Based Complement Alternat Med. 2015;2015:276946. doi: 10.1155/2015/276946. Epub 2015 Mar 30. [PubMed:25918543 ]
El-Desouky SK, Ryu SY, Kim YK: A new cytotoxic acylated apigenin glucoside from Phyllanthus emblica L. Nat Prod Res. 2008 Jan 10;22(1):91-5. doi: 10.1080/14786410701590236. [PubMed:17999342 ]
Salminen JP: Effects of sample drying and storage, and choice of extraction solvent and analysis method on the yield of birch leaf hydrolyzable tannins. J Chem Ecol. 2003 Jun;29(6):1289-305. doi: 10.1023/a:1024249016741. [PubMed:12918916 ]
LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate (NP0328069)

MOL for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0328069 ((2r,3s,4r,5r)-1-oxo-2,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)hexan-3-yl 3,4,5-trihydroxybenzoate)