NP-MRD: Showing NP-Card for (1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0318405)

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Record Information

Version

2.0

Created at

2022-09-11 18:52:51 UTC

Updated at

2022-09-11 18:52:51 UTC

NP-MRD ID

NP0318405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

1Beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta,4beta-bis[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. (1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Arctium lappa. Based on a literature review very few articles have been published on 1beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta,4beta-bis[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220522D          

 51 53  0  0  1  0            999 V2000
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5690   -1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
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 27 67  1  0
M  END


  Mrv1652309112220522D          

 51 53  0  0  1  0            999 V2000
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5690   -1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    2.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.9863    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
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 11 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(=O)O[C@@H]1C[C@@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)CCC(O)=O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32O18/c34-19-5-1-17(13-21(19)36)3-9-27(42)48-23-15-33(32(46)47,51-30(45)10-4-18-2-6-20(35)22(37)14-18)16-24(49-28(43)11-7-25(38)39)31(23)50-29(44)12-8-26(40)41/h1-6,9-10,13-14,23-24,31,34-37H,7-8,11-12,15-16H2,(H,38,39)(H,40,41)(H,46,47)/b9-3+,10-4+/t23-,24-,31+,33-/m1/s1

> <INCHI_KEY>
RYOQKRJPIGVAHA-AKUMCWBRSA-N

> <FORMULA>
C33H32O18

> <MOLECULAR_WEIGHT>
716.601

> <EXACT_MASS>
716.15886419

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.34377175559855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.6902066313333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.494410775963099

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.916201774940544

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2837610168834255

> <JCHEM_POLAR_SURFACE_AREA>
298.02

> <JCHEM_REFRACTIVITY>
166.85380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.529  -3.173   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.539  -1.993   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.022  -2.261   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.066  -0.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.582  -0.279   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.109   1.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.626   1.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.152   2.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.162   4.063   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.689   5.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.646   3.795   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.656   4.975   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.119   2.348   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.519  -4.887   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.045  -6.335   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.509  -3.708   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25   28                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   29    9   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
1b,5a-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3b,4b-bis[[3-carboxypropionyl]oxy]-1a-cyclohexanecarboxylate	Generator
1b,5a-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3b,4b-bis[[3-carboxypropionyl]oxy]-1a-cyclohexanecarboxylic acid	Generator
1beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta,4beta-bis[[3-carboxypropionyl]oxy]-1alpha-cyclohexanecarboxylate	Generator
1Β,5α-bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3β,4β-bis[[3-carboxypropionyl]oxy]-1α-cyclohexanecarboxylate	Generator
1Β,5α-bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3β,4β-bis[[3-carboxypropionyl]oxy]-1α-cyclohexanecarboxylic acid	Generator

Chemical Formula

C₃₃H₃₂O₁₈

Average Mass

716.6010 Da

Monoisotopic Mass

716.15886 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)O[C@@H]1C[C@@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)CCC(O)=O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C33H32O18/c34-19-5-1-17(13-21(19)36)3-9-27(42)48-23-15-33(32(46)47,51-30(45)10-4-18-2-6-20(35)22(37)14-18)16-24(49-28(43)11-7-25(38)39)31(23)50-29(44)12-8-26(40)41/h1-6,9-10,13-14,23-24,31,34-37H,7-8,11-12,15-16H2,(H,38,39)(H,40,41)(H,46,47)/b9-3+,10-4+/t23-,24-,31+,33-/m1/s1

InChI Key

RYOQKRJPIGVAHA-AKUMCWBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arctium lappa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.69	ChemAxon
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	298.02 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	166.85 m³·mol⁻¹	ChemAxon
Polarizability	67.34 Å³	ChemAxon
Number of Rings	3	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

8803985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10628622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0318405)

MOL for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D MOL for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D SDF for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D-SDF for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

PDB for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D PDB for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

SMILES for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

INCHI for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

Structure for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D Structure for NP0318405 ((1s,3r,4r,5r)-3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)