NP-MRD: Showing NP-Card for 2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid (NP0303097)

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Record Information

Version

2.0

Created at

2022-09-10 17:09:10 UTC

Updated at

2022-09-10 17:09:10 UTC

NP-MRD ID

NP0303097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid

Description

2,3,5-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid is found in Smallanthus sonchifolius. 2,3,5-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523182D          

 50 52  0  0  0  0            999 V2000
    5.7158   -7.4250    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
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    5.0013   -5.3625    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
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161523182D          

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    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    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
    9.2881   -6.1875    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303097

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O17/c34-19-7-1-16(13-22(19)37)4-10-25(40)48-29(31(33(46)47)50-27(42)12-6-18-3-9-21(36)24(39)15-18)28(43)30(32(44)45)49-26(41)11-5-17-2-8-20(35)23(38)14-17/h1-15,28-31,34-39,43H,(H,44,45)(H,46,47)

> <INCHI_KEY>
SLEBIJYTAGSEKM-UHFFFAOYSA-N

> <FORMULA>
C33H28O17

> <MOLECULAR_WEIGHT>
696.57

> <EXACT_MASS>
696.132649442

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25590442404172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.190810451333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4229343813471105

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.780854225988547

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761279760221

> <JCHEM_POLAR_SURFACE_AREA>
295.10999999999996

> <JCHEM_REFRACTIVITY>
168.7269

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    3   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   34   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
2,3,5-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioate	Generator

Chemical Formula

C₃₃H₂₈O₁₇

Average Mass

696.5700 Da

Monoisotopic Mass

696.13265 Da

IUPAC Name

2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid

Traditional Name

2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid

CAS Registry Number

Not Available

SMILES

OC(C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C33H28O17/c34-19-7-1-16(13-22(19)37)4-10-25(40)48-29(31(33(46)47)50-27(42)12-6-18-3-9-21(36)24(39)15-18)28(43)30(32(44)45)49-26(41)11-5-17-2-8-20(35)23(38)14-17/h1-15,28-31,34-39,43H,(H,44,45)(H,46,47)

InChI Key

SLEBIJYTAGSEKM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Smallanthus sonchifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Glucuronic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Monosaccharide
Hydroxy acid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.97	ALOGPS
logP	4.19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	295.11 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	66.26 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid (NP0303097)

MOL for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

3D MOL for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

3D SDF for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

3D-SDF for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

PDB for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

3D PDB for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

SMILES for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

INCHI for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

Structure for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)

3D Structure for NP0303097 (2,3,5-tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxyhexanedioic acid)