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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:57 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031706

Secondary Accession Numbers

HMDB31706

Metabolite Identification

Common Name

3,4-Dihydroxyphenacyl caffeate

Description

3,4-Dihydroxyphenacyl caffeate, also known as petasiphenone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenacyl caffeate.

Structure

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

HMDB0031706
     RDKit          3D
3,4-Dihydroxyphenacyl caffeate
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.2962    1.9288    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.1466    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.0213    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1896   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.0489   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.7354    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    0.5563    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463   -0.3469    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.5529    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -1.0403   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549   -1.9495   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.8681   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.3803   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.3973   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0254    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.2659    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.0033   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.3230   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.2998   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.0403   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.0548   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -0.3628    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -0.7038    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.3395    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.6167    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.3878   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.4444    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    1.1049    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5641   -1.2231   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -2.4854   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.4283   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3815   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.4077   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.5914   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    0.5517   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    0.1893   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.9404    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -0.5910    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 12  5  1  0
 24 17  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END


  Mrv0541 05061306052D          

 24 25  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031706

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+

> <INCHI_KEY>
DPMVCMFEBYVTFB-QHHAFSJGSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.207653434200246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.5332747199999996

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.224648986197671

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.795599420719603

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761206589404

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
85.65429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031706
     RDKit          3D
3,4-Dihydroxyphenacyl caffeate
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.2962    1.9288    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.1466    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.0213    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1896   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.0489   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.7354    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    0.5563    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463   -0.3469    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.5529    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -1.0403   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549   -1.9495   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.8681   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.3803   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.3973   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0254    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.2659    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.0033   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.3230   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.2998   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.0403   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.0548   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -0.3628    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -0.7038    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.3395    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.6167    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.3878   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.4444    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    1.1049    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5641   -1.2231   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -2.4854   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.4283   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3815   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.4077   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.5914   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    0.5517   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    0.1893   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.9404    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -0.5910    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 12  5  1  0
 24 17  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    6   10                                                       
CONECT    3    5   11                                                       
CONECT    4    1   12                                                       
CONECT    5    3   13                                                       
CONECT    6    2   17                                                       
CONECT    7   10   14                                                       
CONECT    8   11   15                                                       
CONECT    9   16   24                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    8   16                                                  
CONECT   12    4   14   18                                                  
CONECT   13    5   15   19                                                  
CONECT   14    7   12   20                                                  
CONECT   15    8   13   21                                                  
CONECT   16    9   11   22                                                  
CONECT   17    6   23   24                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    9   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0031706
HETATM    1  O1  UNL     1       0.296   1.929   0.980  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.405   1.147   0.309  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.853   1.021   0.526  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.556   0.190  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.979   0.049  -0.005  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.721   0.735   0.914  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.102   0.556   1.056  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.746  -0.347   0.241  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.117  -0.553   0.352  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.000  -1.040  -0.687  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.655  -1.950  -1.506  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.642  -0.868  -0.831  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.197   0.380  -0.662  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.556   0.397  -0.974  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.426   0.025   0.157  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.927  -0.266   1.262  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.862   0.003  -0.032  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.431   0.323  -1.249  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.802   0.300  -1.423  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.657  -0.040  -0.400  1.00  0.00           C  
HETATM   21  O6  UNL     1       8.044  -0.055  -0.607  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.109  -0.363   0.823  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.988  -0.704   1.845  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.740  -0.340   0.996  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.324   1.617   1.281  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.025  -0.388  -0.949  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.262   1.444   1.565  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.678   1.105   1.787  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.564  -1.223  -0.261  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.157  -2.485  -2.204  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.064  -1.428  -1.574  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.722  -0.381  -1.769  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.798   1.408  -1.371  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.766   0.591  -2.058  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.250   0.552  -2.381  1.00  0.00           H  
HETATM   36  H12 UNL     1       8.401   0.189  -1.521  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.577  -0.940   2.743  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.305  -0.591   1.950  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   12
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   12   12
CONECT   11   30
CONECT   12   31
CONECT   13   14
CONECT   14   15   32   33
CONECT   15   16   16   17
CONECT   17   18   18   24
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21   22
CONECT   21   36
CONECT   22   23   24   24
CONECT   23   37
CONECT   24   38
END

HMDB0031706
     RDKit          3D
3,4-Dihydroxyphenacyl caffeate
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.2962    1.9288    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.1466    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.0213    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.1896   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.0489   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.7354    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    0.5563    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463   -0.3469    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.5529    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -1.0403   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6549   -1.9495   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.8681   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.3803   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.3973   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.0254    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.2659    1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.0033   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.3230   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.2998   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.0403   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.0548   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -0.3628    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -0.7038    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.3395    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.6167    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.3878   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.4444    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    1.1049    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5641   -1.2231   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -2.4854   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.4283   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3815   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.4077   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.5914   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    0.5517   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    0.1893   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.9404    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -0.5910    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 12  5  1  0
 24 17  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxyphenacyl caffeic acid	Generator
Petasiphenone	HMDB
3,4-Dihydroxyphenacyl caffeate phenylpropanoid ester	HMDB
2-(3,4-Dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

162616-81-1

SMILES

OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+

InChI Key

DPMVCMFEBYVTFB-QHHAFSJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Benzoyl
Catechol
Styrene
Aryl alkyl ketone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031706)

Cellular substructure

Membrane (HMDB: HMDB0031706)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031706)

Source

Endogenous

Endogenous (HMDB: HMDB0031706)

Plant

Plant (HMDB: HMDB0031706)

Exogenous

Food

Food (HMDB: HMDB0031706)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 238 °C	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
Water Solubility	0.032 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.53	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	181.174	30932474
DeepCCS	[M-H]-	178.816	30932474
DeepCCS	[M-2H]-	213.041	30932474
DeepCCS	[M+Na]+	188.404	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	175.8	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenacyl caffeate	OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1	5533.6	Standard polar	33892256
3,4-Dihydroxyphenacyl caffeate	OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1	3358.1	Standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate	OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1	3527.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenacyl caffeate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)C=C1O	3488.7	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)=CC=C1O	3496.9	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3482.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3501.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	3363.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3357.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3385.9	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3380.4	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	3370.9	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3357.1	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3328.6	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3340.9	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3344.5	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3341.5	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3351.0	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)C=C1O	3797.8	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)=CC=C1O	3802.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3783.1	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3805.4	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	3998.2	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3990.2	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4008.0	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3986.7	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3972.8	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3958.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4136.6	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4169.7	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4160.7	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4115.3	Semi standard non polar	33892256
3,4-Dihydroxyphenacyl caffeate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4292.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenacyl caffeate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3900000000-0ae47877e39b40f7ffd1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenacyl caffeate GC-MS (4 TMS) - 70eV, Positive	splash10-001i-0091012000-228cb4e71fac93b34f3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenacyl caffeate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 10V, Positive-QTOF	splash10-0gx0-0906000000-b1459bc849ae04a6cb0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 20V, Positive-QTOF	splash10-0w29-0901000000-cb6bf9791c712e815a89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 40V, Positive-QTOF	splash10-0pbi-2900000000-ce16e34487d82efdc6d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 10V, Negative-QTOF	splash10-004i-0903000000-eea1f6327d9fa7c9f5a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 20V, Negative-QTOF	splash10-01t9-0900000000-43a0ae6a706d47e4399e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 40V, Negative-QTOF	splash10-03dr-1900000000-4e4e5542e0fd21644979	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 10V, Negative-QTOF	splash10-004r-0905000000-9626493a6efb5b9cf1e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 20V, Negative-QTOF	splash10-0079-0910000000-1f4ba097bc174bd5378f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 40V, Negative-QTOF	splash10-001i-2900000000-fff9c576e807ebd5cc33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 10V, Positive-QTOF	splash10-03di-0901000000-c439c22de85c3cd6ef39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 20V, Positive-QTOF	splash10-0gwr-0945000000-4853c193de51a27ab656	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenacyl caffeate 40V, Positive-QTOF	splash10-02g9-0910000000-b666183b7e92ec76b45c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008369

KNApSAcK ID

C00057125

Chemspider ID

17226431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16066851

PDB ID

Not Available

ChEBI ID

174449

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,4-Dihydroxyphenacyl caffeate (HMDB0031706)

MOL for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

3D MOL for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

3D SDF for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

3D-SDF for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

PDB for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

3D PDB for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

SMILES for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

INCHI for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

Structure for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

3D Structure for HMDB0031706 (3,4-Dihydroxyphenacyl caffeate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra