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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:50:19 UTC

Update Date

2021-09-24 09:50:19 UTC

HMDB ID

HMDB0304446

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-coumaroyltriacetate

Description

P-coumaroyltriacetate belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. P-coumaroyltriacetate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyltriacetate can be found in a number of food items such as common thyme, cowpea, swiss chard, and groundcherry, which makes P-coumaroyltriacetate a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304446
     RDKit          3D
p-coumaroyltriacetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4811    1.7758    2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.2871    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    1.6948    1.1466 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4042    0.3046    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.0496    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.5018    1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.0022    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1225    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.4661    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0454    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -2.0390    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -2.7540    2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.2782    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.5248   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.2571   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.0306   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.7584   -2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.7687   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.5250   -2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858    1.0132   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2733   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.8082   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.6103    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.9821    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.5694   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -1.8385   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -3.0799    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.3365    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -0.4784   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    1.0306   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.3725   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    2.0772   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    0.9964    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.2984    0.8004 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  CHG  1   3  -1
M  END


  Mrv1533005141521462D          

 21 21  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    5.7158   -6.6000    0.0000 C   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 C   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
    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
   10.7171   -7.8375    0.0000 C   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
   12.1460   -7.8375    0.0000 O   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
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  5  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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  5 18  2  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
HMDB0304446

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1

> <INCHI_KEY>
YGTSJOBIWGILCS-UHFFFAOYSA-M

> <FORMULA>
C15H13O6

> <MOLECULAR_WEIGHT>
289.264

> <EXACT_MASS>
289.071761719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.79129293913728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.498082844333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.721215976150042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8178398399022795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.94015182540532

> <JCHEM_POLAR_SURFACE_AREA>
111.57

> <JCHEM_REFRACTIVITY>
85.56349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304446
     RDKit          3D
p-coumaroyltriacetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4811    1.7758    2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.2871    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    1.6948    1.1466 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4042    0.3046    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.0496    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.5018    1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.0022    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1225    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.4661    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0454    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -2.0390    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -2.7540    2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.2782    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.5248   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.2571   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.0306   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.7584   -2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.7687   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.5250   -2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858    1.0132   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2733   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.8082   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.6103    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.9821    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.5694   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -1.8385   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -3.0799    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.3365    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -0.4784   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    1.0306   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.3725   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    2.0772   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    0.9964    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.2984    0.8004 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  CHG  1   3  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -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  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2   20   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    7                                                            
CONECT   18    5                                                            
CONECT   19    3                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0304446
HETATM    1  O1  UNL     1       5.481   1.776   2.444  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.034   1.287   1.437  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.329   1.695   1.147  1.00  0.00           O1-
HETATM    4  C2  UNL     1       5.404   0.305   0.535  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.028  -0.050   0.938  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.590   0.502   1.940  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.167  -1.002   0.229  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.847  -1.122   0.889  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.617  -0.466   1.873  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.841  -2.045   0.322  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.427  -2.039   1.087  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.455  -2.754   2.143  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.605  -1.278   0.702  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.640  -0.525  -0.372  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.788   0.257  -0.807  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.722   1.031  -1.969  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.822   1.758  -2.357  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.002   1.769  -1.654  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.105   2.525  -2.081  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.086   1.013  -0.508  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.977   0.273  -0.109  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.345   0.808  -0.476  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.002  -0.610   0.381  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.645  -1.982   0.040  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.979  -0.569  -0.795  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.726  -1.838  -0.750  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.284  -3.080   0.435  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.480  -1.336   1.323  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.748  -0.478  -0.982  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.796   1.031  -2.532  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.800   2.372  -3.262  1.00  0.00           H  
HETATM   32  H11 UNL     1      -6.755   2.077  -2.699  1.00  0.00           H  
HETATM   33  H12 UNL     1      -6.003   0.996   0.073  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.110  -0.298   0.800  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   11   26   27
CONECT   11   12   12   13
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   21
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   19   20
CONECT   19   32
CONECT   20   21   21   33
CONECT   21   34
END

HMDB0304446
     RDKit          3D
p-coumaroyltriacetate
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4811    1.7758    2.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.2871    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293    1.6948    1.1466 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4042    0.3046    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.0496    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.5018    1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.0022    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1225    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.4661    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0454    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -2.0390    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -2.7540    2.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.2782    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.5248   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.2571   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.0306   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.7584   -2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.7687   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.5250   -2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858    1.0132   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    0.2733   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.8082   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.6103    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.9821    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.5694   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -1.8385   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -3.0799    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.3365    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -0.4784   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    1.0306   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    2.3725   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    2.0772   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    0.9964    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.2984    0.8004 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  CHG  1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(8-Carboxy-3,5,7-trioxooct-1-en-1-yl)benzen-1-olic acid	Generator
p-Coumaroyltriacetic acid	Generator

Chemical Formula

C₁₅H₁₃O₆

Average Molecular Weight

289.264

Monoisotopic Molecular Weight

289.071761719

IUPAC Name

9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

Traditional Name

9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1

InChI Identifier

InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1

InChI Key

YGTSJOBIWGILCS-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Medium-chain keto acid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Beta-keto acid
Hydroxy fatty acid
1,3-diketone
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Keto acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-6954 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.67	ALOGPS
logP	2.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.56 m³·mol⁻¹	ChemAxon
Polarizability	27.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	165.621	32859911
AllCCS	[M+H-H2O]+	162.201	32859911
AllCCS	[M+Na]+	169.705	32859911
AllCCS	[M+NH4]+	168.793	32859911
AllCCS	[M-H]-	164.822	32859911
AllCCS	[M+Na-2H]-	164.938	32859911
AllCCS	[M+HCOO]-	165.201	32859911
DeepCCS	[M+H]+	166.281	30932474
DeepCCS	[M-H]-	162.474	30932474
DeepCCS	[M-2H]-	198.805	30932474
DeepCCS	[M+Na]+	175.096	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-coumaroyltriacetate,2TMS,isomer #1	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	2823.8	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #1	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	2781.6	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #1	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	3186.2	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #10	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2901.6	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #10	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2903.9	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #10	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	3398.2	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #11	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	2914.3	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #11	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	2916.9	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #11	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	3367.5	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	2777.3	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	2752.3	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #2	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3212.0	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)CC(=O)[O-]	2834.9	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)CC(=O)[O-]	2804.1	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)CC(=O)[O-]	3239.6	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	2810.0	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	2799.1	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1	3261.6	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)[O-]	2776.4	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)[O-]	2758.4	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)[O-]	3218.2	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2934.5	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2899.9	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	3289.7	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #7	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	2909.7	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #7	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	2890.2	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #7	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	3349.5	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #8	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	2948.8	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #8	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	2900.1	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #8	C[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	3344.8	Standard polar	33892256
p-coumaroyltriacetate,2TMS,isomer #9	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2920.2	Semi standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #9	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	2914.5	Standard non polar	33892256
p-coumaroyltriacetate,2TMS,isomer #9	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C	3364.3	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2900.0	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3034.7	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #2	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	2934.3	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #2	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	2890.7	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #2	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C	3094.3	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #3	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	2987.5	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #3	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	2893.4	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #3	C[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C	3072.1	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2972.6	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2916.7	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #4	C[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3099.0	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2929.2	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2909.4	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #5	C[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3127.3	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	2962.9	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	2911.7	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #6	C[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C	3092.0	Standard polar	33892256
p-coumaroyltriacetate,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	3095.2	Semi standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	3044.5	Standard non polar	33892256
p-coumaroyltriacetate,3TMS,isomer #7	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	3179.1	Standard polar	33892256
p-coumaroyltriacetate,4TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	3081.6	Semi standard non polar	33892256
p-coumaroyltriacetate,4TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	3002.8	Standard non polar	33892256
p-coumaroyltriacetate,4TMS,isomer #1	C[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C)O[Si](C)(C)C	2991.5	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	3338.3	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	3211.7	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=O)CC(=O)[O-]	3285.4	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3357.5	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3303.3	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3433.0	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3381.1	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3309.8	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3412.5	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3308.7	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3215.8	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3295.7	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)CC(=O)[O-]	3348.8	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)CC(=O)[O-]	3244.0	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)CC(=O)[O-]	3320.4	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3310.6	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3259.8	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3339.9	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)[O-]	3301.5	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)[O-]	3221.6	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)[O-]	3301.4	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3407.9	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3291.3	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3358.7	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3369.5	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3284.1	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3403.7	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3424.6	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3283.6	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3395.0	Standard polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3392.4	Semi standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3325.8	Standard non polar	33892256
p-coumaroyltriacetate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	3407.9	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3746.4	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3524.8	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)CC(=O)[O-])C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3206.8	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3677.4	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3532.6	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)CC(=CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3254.7	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3747.8	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3525.0	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=CC(=O)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3237.5	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3700.3	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3578.1	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3250.0	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3664.9	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3557.0	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])CC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3276.5	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3716.9	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3547.7	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CC(=O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C=C(CC(=O)[O-])O[Si](C)(C)C(C)(C)C	3251.9	Standard polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3793.2	Semi standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3617.6	Standard non polar	33892256
p-coumaroyltriacetate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3327.0	Standard polar	33892256
p-coumaroyltriacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4015.9	Semi standard non polar	33892256
p-coumaroyltriacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3781.2	Standard non polar	33892256
p-coumaroyltriacetate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC(=O)[O-])C=C(C=C(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3233.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyltriacetate 10V, Negative-QTOF	splash10-000j-2490000000-e1095f29105adc57bfdb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyltriacetate 20V, Negative-QTOF	splash10-000t-5590000000-a9b04223febe52f69507	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-coumaroyltriacetate 40V, Negative-QTOF	splash10-0a4l-9740000000-bb7739608cee9b09e124	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031078

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

25203328

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for p-coumaroyltriacetate (HMDB0304446)

MOL for HMDB0304446 (p-coumaroyltriacetate)

3D MOL for HMDB0304446 (p-coumaroyltriacetate)

3D SDF for HMDB0304446 (p-coumaroyltriacetate)

3D-SDF for HMDB0304446 (p-coumaroyltriacetate)

PDB for HMDB0304446 (p-coumaroyltriacetate)

3D PDB for HMDB0304446 (p-coumaroyltriacetate)

SMILES for HMDB0304446 (p-coumaroyltriacetate)

INCHI for HMDB0304446 (p-coumaroyltriacetate)

Structure for HMDB0304446 (p-coumaroyltriacetate)

3D Structure for HMDB0304446 (p-coumaroyltriacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra