NP-MRD: Showing NP-Card for Cinnatriacetin A (NP0001755)

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Record Information

Version

2.0

Created at

2020-10-21 16:13:22 UTC

Updated at

2021-07-15 16:45:11 UTC

NP-MRD ID

NP0001755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinnatriacetin A

Provided By

NPAtlas

Description

Cinnatriacetin A, also known as FH 2, belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Cinnatriacetin A is found in Fistulina hepatica. Based on a literature review very few articles have been published on Cinnatriacetin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

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M  END

     RDKit          3D

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  Mrv1652306242117443D          

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  4 30  1  0  0  0  0
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  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C#CC#CC#CC([H])([H])OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+

> <INCHI_KEY>
UGVOYXYFLWZKOM-MJLPGFBBSA-N

> <FORMULA>
C23H20O5

> <MOLECULAR_WEIGHT>
376.4019

> <EXACT_MASS>
376.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38572584228599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.209198024666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398511010753873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064802452864611

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954733863260654

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
110.40569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    5.3361    0.1863    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    0.0149    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    1.1357    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.2654    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604   -1.2739   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -1.0174   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.2781   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    0.3975   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -0.6897   -2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.6924   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.7107   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.7504   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7950    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.8602    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.9259    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.0176    3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -1.0420    2.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -0.0179    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.9810    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -0.0941    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    0.8959    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499    0.9317    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246    2.0491   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7676    2.1498   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6504    1.1065   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9299    1.1605   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2986   -0.0085    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0387   -0.1118    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061    1.0179    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.5057    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -2.0828    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.5369   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867   -2.2632   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -1.8885   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.0221   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    1.2087   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.4182   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.5132   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -1.7017   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -1.9250    4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.1542    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -0.9523    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    1.7614    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    2.8774   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    3.0093   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6722    1.5758   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256   -0.8207    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -1.0118    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       5.336   0.186   0.703  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.568   0.015   0.662  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.387   1.136   0.851  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.265  -1.265   0.433  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.260  -1.274  -0.677  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.675  -1.017  -2.021  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.995   0.278  -2.108  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.738   0.398  -2.461  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.855  -0.690  -2.812  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.696  -0.692  -1.877  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.768  -0.711  -1.107  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.691  -0.750  -0.189  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.782  -0.795   0.616  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.266  -0.860   1.578  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.142  -0.926   2.414  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.177  -1.018   3.441  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.466  -1.042   2.925  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.992  -0.018   2.166  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.293   0.981   1.923  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.348  -0.094   1.653  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.825   0.896   0.938  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.150   0.932   0.379  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.525   2.049  -0.359  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.768   2.150  -0.916  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.650   1.107  -0.725  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.930   1.161  -1.272  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.299  -0.009   0.003  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.039  -0.112   0.568  0.00  0.00           C+0
HETATM   29  H   UNK     0       8.206   1.018   1.465  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.760  -1.506   1.426  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.498  -2.083   0.278  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.093  -0.537  -0.496  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.787  -2.263  -0.648  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.006  -1.889  -2.274  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.521  -1.022  -2.782  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.582   1.209  -1.866  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.301   1.418  -2.498  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.380  -0.513  -3.841  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.260  -1.702  -2.899  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.002  -1.925   4.085  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.013  -0.154   4.151  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.958  -0.952   1.856  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.163   1.761   0.752  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.836   2.877  -0.516  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.079   3.009  -1.493  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.672   1.576  -0.702  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.026  -0.821   0.135  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.792  -1.012   1.140  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   29                                                       
CONECT    4    2    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   38   39                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40   41                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   46                                                       
CONECT   27   25   28   47                                                  
CONECT   28   27   22   48                                                  
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
    5.3361    0.1863    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    0.0149    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    1.1357    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.2654    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604   -1.2739   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -1.0174   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.2781   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    0.3975   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -0.6897   -2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.6924   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.7107   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.7504   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7950    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.8602    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.9259    2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.0176    3.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -1.0420    2.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -0.0179    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.9810    1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -0.0941    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    0.8959    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499    0.9317    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246    2.0491   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7676    2.1498   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6504    1.1065   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9299    1.1605   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2986   -0.0085    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0387   -0.1118    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061    1.0179    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.5057    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -2.0828    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.5369   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867   -2.2632   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -1.8885   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.0221   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    1.2087   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.4182   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.5132   -3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -1.7017   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -1.9250    4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.1542    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -0.9523    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    1.7614    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    2.8774   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    3.0093   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6722    1.5758   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256   -0.8207    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -1.0118    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
FH 2	HMDB
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoate	HMDB
Cinnatriacetin a	MeSH

Chemical Formula

C₂₃H₂₀O₅

Average Mass

376.4019 Da

Monoisotopic Mass

376.13107 Da

IUPAC Name

(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

Traditional Name

(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+

InChI Key

UGVOYXYFLWZKOM-MJLPGFBBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Fistulina hepatica	NPAtlas	10470684
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Not Available

Substituents

Not Available

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	4.33	ALOGPS
logP	5.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	110.41 m³·mol⁻¹	ChemAxon
Polarizability	42.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon