NP-MRD: Showing NP-Card for parvifloroside A (NP0034662)

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Record Information

Version

1.0

Created at

2021-06-20 18:19:39 UTC

Updated at

2021-06-30 00:05:12 UTC

NP-MRD ID

NP0034662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifloroside A

Provided By

JEOL Database JEOL Logo

Description

Parvifloside A belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. parvifloroside A is found in Lantana fucata. It was first documented in 2009 (Juliao, L. S., et al.). Based on a literature review very few articles have been published on Parvifloside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120193D          

 80 83  0  0  0  0            999 V2000
   -2.2095    2.8320   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.8345   -2.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6528    0.5537   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4245   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6945   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.2946   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.8358   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1107   -2.6793   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.8648    1.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3377   -0.5996    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.2223    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.8384    3.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.0459    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7293    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.9878    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.9218    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    5.1162    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.3799    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    6.5449    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.4768    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    4.8149    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.2869    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0094    1.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6822   -4.3864    1.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -5.3895    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.0772    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.2090   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6574   -2.6059   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.7626   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0630   -2.3198   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2554   -0.8194   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.2194    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.1639    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.9433   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.3034   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3647   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.2079   -2.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.0127   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.0980   -4.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -1.0868   -4.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.2750   -4.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    1.1348   -4.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.2558   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6317    3.5774   -3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.9785   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    2.4589   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.8043   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.7700   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.5189   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -3.3597   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.8282   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.5812   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.9527    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.3764    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.3559    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    3.7419    3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    5.8341    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    6.5016    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    4.1150    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.5878    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.8711    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -4.6559    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -4.4251    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -5.1847    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1839    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.2149    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -3.8305    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.7923   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.6481   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.8312    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.6212    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    3.6074   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.7031   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4667   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1045   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.9505   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.6741   -5.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.3255   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.2564   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.7998   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0  0  0  0
 24 25  1  0  0  0  0
 41 42  1  0  0  0  0
 31 32  2  0  0  0  0
 39 41  1  0  0  0  0
 32 33  1  0  0  0  0
 41 43  1  0  0  0  0
 33 34  2  0  0  0  0
 43  2  1  0  0  0  0
 34 36  1  0  0  0  0
  2  3  1  0  0  0  0
 36 38  2  0  0  0  0
 38 31  1  0  0  0  0
  3  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4 39  1  0  0  0  0
 36 37  1  0  0  0  0
 31 30  1  0  0  0  0
  4  5  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  1  0  0  0  0
 27  6  1  0  0  0  0
 20 18  2  0  0  0  0
  6  7  1  0  0  0  0
 18 17  1  0  0  0  0
  7  9  1  0  0  0  0
 17 16  2  0  0  0  0
  9 23  1  0  0  0  0
 16 15  1  0  0  0  0
 23 26  1  0  0  0  0
 15 22  2  0  0  0  0
 22 20  1  0  0  0  0
 26 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  2  0  0  0  0
  9 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 11 12  2  0  0  0  0
 39 40  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 40 76  1  0  0  0  0
 39 75  1  6  0  0  0
  2 48  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 49  1  1  0  0  0
 43 79  1  1  0  0  0
 44 80  1  0  0  0  0
 41 77  1  6  0  0  0
 42 78  1  0  0  0  0
 27 65  1  1  0  0  0
  9 53  1  1  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  6 50  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 61  1  1  0  0  0
 25 64  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 38 74  1  0  0  0  0
 35 72  1  0  0  0  0
 37 73  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 17 57  1  0  0  0  0
 16 56  1  0  0  0  0
 22 60  1  0  0  0  0
 14 55  1  0  0  0  0
 13 54  1  0  0  0  0
 21 59  1  0  0  0  0
 19 58  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.2095    2.8320   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.8345   -2.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6528    0.5537   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4245   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6945   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.2946   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.8358   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1107   -2.6793   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.8648    1.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3377   -0.5996    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.2223    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.8384    3.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.0459    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7293    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.9878    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.9218    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    5.1162    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.3799    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    6.5449    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.4768    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    4.8149    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.2869    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0094    1.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6822   -4.3864    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -5.3895    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.0772    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.2090   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6574   -2.6059   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.7626   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -2.3198   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8194   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.2194    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.1639    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.9433   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.3034   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3647   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.2079   -2.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.0127   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.0980   -4.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -1.0868   -4.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.2750   -4.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    1.1348   -4.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.2558   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6317    3.5774   -3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.9785   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    2.4589   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.8043   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.7700   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.5189   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -3.3597   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.8282   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.5812   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.9527    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.3764    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.3559    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    3.7419    3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    5.8341    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    6.5016    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    4.1150    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.5878    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.8711    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -4.6559    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -4.4251    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -5.1847    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1839    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.2149    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -3.8305    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.7923   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.6481   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.8312    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.6212    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    3.6074   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.7031   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4667   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1045   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.9505   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.6741   -5.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.3255   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.2564   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.7998   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0
 24 25  1  0
 41 42  1  0
 31 32  2  0
 39 41  1  0
 32 33  1  0
 41 43  1  0
 33 34  2  0
 43  2  1  0
 34 36  1  0
  2  3  1  0
 36 38  2  0
 38 31  1  0
  3  4  1  0
 34 35  1  0
  4 39  1  0
 36 37  1  0
 31 30  1  0
  4  5  1  0
 30 29  1  0
 29 28  1  0
  2  1  1  0
 27  6  1  0
 20 18  2  0
  6  7  1  0
 18 17  1  0
  7  9  1  0
 17 16  2  0
  9 23  1  0
 16 15  1  0
 23 26  1  0
 15 22  2  0
 22 20  1  0
 26 27  1  0
 15 14  1  0
 14 13  2  0
  9 10  1  0
 13 11  1  0
 11 10  1  0
  7  8  1  0
 20 21  1  0
  6  5  1  0
 18 19  1  0
 11 12  2  0
 39 40  1  0
 27 28  1  0
 23 24  1  0
 40 76  1  0
 39 75  1  6
  2 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 49  1  1
 43 79  1  1
 44 80  1  0
 41 77  1  6
 42 78  1  0
 27 65  1  1
  9 53  1  1
  7 51  1  6
  8 52  1  0
  6 50  1  6
 24 62  1  0
 24 63  1  0
 23 61  1  1
 25 64  1  0
 32 70  1  0
 33 71  1  0
 38 74  1  0
 35 72  1  0
 37 73  1  0
 30 68  1  0
 30 69  1  0
 29 66  1  0
 29 67  1  0
 17 57  1  0
 16 56  1  0
 22 60  1  0
 14 55  1  0
 13 54  1  0
 21 59  1  0
 19 58  1  0
M  END


  Mrv1652306202120193D          

 80 83  0  0  0  0            999 V2000
   -2.2095    2.8320   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.8345   -2.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6528    0.5537   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4245   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6945   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.2946   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.8358   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1107   -2.6793   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.8648    1.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3377   -0.5996    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.2223    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.8384    3.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.0459    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7293    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.9878    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.9218    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    5.1162    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.3799    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    6.5449    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.4768    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    4.8149    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.2869    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0094    1.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6822   -4.3864    1.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359   -5.3895    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.0772    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.2090   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6574   -2.6059   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.7626   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0630   -2.3198   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2554   -0.8194   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.2194    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.1639    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.9433   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.3034   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3647   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.2079   -2.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.0127   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.0980   -4.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -1.0868   -4.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.2750   -4.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    1.1348   -4.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.2558   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6317    3.5774   -3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.9785   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    2.4589   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.8043   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.7700   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.5189   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -3.3597   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.8282   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.5812   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.9527    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.3764    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.3559    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    3.7419    3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    5.8341    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    6.5016    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    4.1150    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.5878    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.8711    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -4.6559    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -4.4251    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -5.1847    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1839    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.2149    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -3.8305    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.7923   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.6481   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.8312    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.6212    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    3.6074   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.7031   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4667   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1045   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.9505   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.6741   -5.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.3255   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.2564   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.7998   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0  0  0  0
 24 25  1  0  0  0  0
 41 42  1  0  0  0  0
 31 32  2  0  0  0  0
 39 41  1  0  0  0  0
 32 33  1  0  0  0  0
 41 43  1  0  0  0  0
 33 34  2  0  0  0  0
 43  2  1  0  0  0  0
 34 36  1  0  0  0  0
  2  3  1  0  0  0  0
 36 38  2  0  0  0  0
 38 31  1  0  0  0  0
  3  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4 39  1  0  0  0  0
 36 37  1  0  0  0  0
 31 30  1  0  0  0  0
  4  5  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  1  0  0  0  0
 27  6  1  0  0  0  0
 20 18  2  0  0  0  0
  6  7  1  0  0  0  0
 18 17  1  0  0  0  0
  7  9  1  0  0  0  0
 17 16  2  0  0  0  0
  9 23  1  0  0  0  0
 16 15  1  0  0  0  0
 23 26  1  0  0  0  0
 15 22  2  0  0  0  0
 22 20  1  0  0  0  0
 26 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  2  0  0  0  0
  9 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 11 12  2  0  0  0  0
 39 40  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 40 76  1  0  0  0  0
 39 75  1  6  0  0  0
  2 48  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 49  1  1  0  0  0
 43 79  1  1  0  0  0
 44 80  1  0  0  0  0
 41 77  1  6  0  0  0
 42 78  1  0  0  0  0
 27 65  1  1  0  0  0
  9 53  1  1  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  6 50  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 61  1  1  0  0  0
 25 64  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 38 74  1  0  0  0  0
 35 72  1  0  0  0  0
 37 73  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 17 57  1  0  0  0  0
 16 56  1  0  0  0  0
 22 60  1  0  0  0  0
 14 55  1  0  0  0  0
 13 54  1  0  0  0  0
 21 59  1  0  0  0  0
 19 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)28(41-13)44-27-25(39)26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1

> <INCHI_KEY>
NFBNGFRFMOYOCE-WBQNLKOCSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.02413710743881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643616785463468

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010335058402037

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395722

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.2095    2.8320   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.8345   -2.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6528    0.5537   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4245   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6945   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.2946   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.8358   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1107   -2.6793   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.8648    1.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3377   -0.5996    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.2223    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.8384    3.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.0459    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7293    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.9878    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.9218    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    5.1162    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.3799    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    6.5449    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.4768    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    4.8149    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.2869    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0094    1.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6822   -4.3864    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9343   -2.7923   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1375    1.6212    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    3.6074   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.7031   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4667   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1045   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.9505   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.6741   -5.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.3255   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.2564   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.7998   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 58  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      -2.209   2.832  -1.325  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.814   1.835  -2.408  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.653   0.554  -1.778  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.955  -0.425  -2.541  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.613  -1.694  -2.470  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.730  -2.295  -1.168  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.028  -1.836  -0.471  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.111  -2.679  -0.900  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.924  -1.865   1.061  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.338  -0.600   1.466  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.563  -0.222   2.747  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.228  -0.838   3.564  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.882   1.046   3.078  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.096   1.729   2.230  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.410   2.988   2.567  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.951   3.922   3.467  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.282   5.116   3.748  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.923   5.380   3.119  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.580   6.545   3.394  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.465   4.477   2.210  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.655   4.815   1.627  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.804   3.287   1.923  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.020  -3.009   1.551  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.682  -4.386   1.395  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.836  -5.389   1.962  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.726  -3.077   0.911  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.523  -2.209  -0.208  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.657  -2.606  -0.922  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.788  -2.763  -0.057  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.063  -2.320  -0.777  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.255  -0.819  -0.710  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.668  -0.219   0.496  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.823   1.164   0.589  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.566   1.943  -0.527  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.671   3.303  -0.434  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.172   1.365  -1.730  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.936   2.208  -2.780  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.014  -0.013  -1.832  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.865  -0.098  -4.046  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.104  -1.087  -4.763  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.234   1.275  -4.281  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.195   1.135  -4.445  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.531   2.256  -3.138  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.632   3.577  -3.664  0.00  0.00           O+0
HETATM   45  H   UNK     0      -1.390   2.978  -0.614  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.065   2.459  -0.752  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.474   3.804  -1.751  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.652   1.770  -3.114  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.060  -0.519  -2.147  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.851  -3.360  -1.408  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.312  -0.828  -0.787  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.171  -2.581  -1.869  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.929  -1.953   1.494  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.058   1.376   4.096  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.914   1.356   1.225  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.906   3.742   3.955  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.700   5.834   4.447  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.386   6.502   2.841  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.922   4.115   0.993  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.226   2.588   1.209  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.787  -2.871   2.612  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.826  -4.656   0.345  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.648  -4.425   1.907  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.934  -5.185   1.649  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.356  -1.184   0.140  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.660  -2.215   0.885  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.860  -3.830   0.178  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.934  -2.792  -0.307  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.046  -2.648  -1.823  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.870  -0.831   1.373  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.138   1.621   1.522  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.573   3.607  -1.364  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.475   1.703  -3.489  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.707  -0.467  -2.769  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.879  -0.105  -4.468  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.450  -1.950  -4.455  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.593   1.674  -5.238  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.276   0.326  -5.003  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.297   2.256  -2.420  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.244   3.800  -4.034  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2   43    3    1   48                                             
CONECT    3    2    4                                                       
CONECT    4    3   39    5   49                                             
CONECT    5    4    6                                                       
CONECT    6   27    7    5   50                                             
CONECT    7    6    9    8   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   23   10   53                                             
CONECT   10    9   11                                                       
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11   54                                                  
CONECT   14   15   13   55                                                  
CONECT   15   16   22   14                                                  
CONECT   16   17   15   56                                                  
CONECT   17   18   16   57                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   58                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   59                                                       
CONECT   22   15   20   60                                                  
CONECT   23    9   26   24   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   24   64                                                       
CONECT   26   23   27                                                       
CONECT   27    6   26   28   65                                             
CONECT   28   29   27                                                       
CONECT   29   30   28   66   67                                             
CONECT   30   31   29   68   69                                             
CONECT   31   32   38   30                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   72                                                       
CONECT   36   34   38   37                                                  
CONECT   37   36   73                                                       
CONECT   38   36   31   74                                                  
CONECT   39   41    4   40   75                                             
CONECT   40   39   76                                                       
CONECT   41   42   39   43   77                                             
CONECT   42   41   78                                                       
CONECT   43   44   41    2   79                                             
CONECT   44   43   80                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -2.2095    2.8320   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    1.8345   -2.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6528    0.5537   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4245   -2.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.6945   -2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.2946   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.8358   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1107   -2.6793   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -1.8648    1.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3377   -0.5996    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.2223    2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.8384    3.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.0459    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7293    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.9878    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.9218    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    5.1162    3.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.3799    3.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    6.5449    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.4768    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    4.8149    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.2869    1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0094    1.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6822   -4.3864    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -5.3895    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.0772    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.2090   -0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6574   -2.6059   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.7626   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -2.3198   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8194   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.2194    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.1639    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.9433   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.3034   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3647   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.2079   -2.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.0127   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.0980   -4.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -1.0868   -4.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.2750   -4.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    1.1348   -4.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.2558   -3.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6317    3.5774   -3.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.9785   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    2.4589   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    3.8043   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.7700   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3117   -0.8282   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -2.5812   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.9527    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.3764    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.3559    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    3.7419    3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    5.8341    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    6.5016    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    4.1150    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.5878    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6478   -4.4251    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -5.1847    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1839    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.2149    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -3.8305    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -2.7923   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.6481   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.8312    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.6212    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    3.6074   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    1.7031   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4667   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1045   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.9505   -4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2765    0.3255   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.2564   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.7998   -4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-rhamnopyranosyl-(1- 2)-4-O-e-caffeoyl-beta-D-glucopyranoside	MeSH
Parvifloroside a	MeSH

Chemical Formula

C₂₉H₃₆O₁₅

Average Mass

624.5920 Da

Monoisotopic Mass

624.20542 Da

IUPAC Name

(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)28(41-13)44-27-25(39)26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1

InChI Key

NFBNGFRFMOYOCE-WBQNLKOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Lantana fucata	JEOL database	Juliao, L. S., et al, J. Nat. Prod. 72, 1424 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.1	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	60.02 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

24655570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46883312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Juliao, L. S., et al. (2009). Juliao, L. S., et al, J. Nat. Prod. 72, 1424 (2009). J. Nat. Prod..

Showing NP-Card for parvifloroside A (NP0034662)

MOL for NP0034662 (parvifloroside A)

3D MOL for NP0034662 (parvifloroside A)

3D SDF for NP0034662 (parvifloroside A)

3D-SDF for NP0034662 (parvifloroside A)

PDB for NP0034662 (parvifloroside A)

3D PDB for NP0034662 (parvifloroside A)

SMILES for NP0034662 (parvifloroside A)

INCHI for NP0034662 (parvifloroside A)

Structure for NP0034662 (parvifloroside A)

3D Structure for NP0034662 (parvifloroside A)