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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:26 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034313

Secondary Accession Numbers

HMDB34313

Metabolite Identification

Common Name

Glucocaffeic acid

Description

Glucocaffeic acid, also known as glucocaffeate, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Glucocaffeic acid is found, on average, in the highest concentration within a few different foods, such as highbush blueberries (Vaccinium corymbosum), jostaberries (Ribes × nidigrolaria), and gooseberries (Ribes uva-crispa) and in a lower concentration in blackcurrants (Ribes nigrum) and redcurrants (Ribes rubrum). Glucocaffeic acid has also been detected, but not quantified in, several different foods, such as herbal tea, fats and oils, robusta coffees (Coffea canephora), green tea, and strawberries (Fragaria X ananassa). This could make glucocaffeic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucocaffeic acid.

Structure

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

HMDB0034313
     RDKit          3D
Glucocaffeic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6648    1.8134    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    1.1598    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.5022   -1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.0860    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.4052   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    0.2737   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.4833   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.6203   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.0461   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.1569    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8685   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -0.1170   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    0.5062   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.9926   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    2.5835    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.1034    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.4842    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.6028    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.0014    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.0177   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -3.0554   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.7148    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.3270    1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.8561    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.4923   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.6000    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.0956   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7222   -1.2288   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.3444   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.4886   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    2.1411    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    2.5312   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    2.1249    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.0583    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.1441    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.0627    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.2953    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -2.4026    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -3.8971   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    1.8770    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.4550    1.3900 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
 24  6  1  0
 20 11  1  0
  3 25  1  0
  4 26  1  0
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  7 28  1  0
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 11 30  1  0
 13 31  1  0
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 17 36  1  0
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 24 42  1  0
M  END


  Mrv0541 05061307432D          

 24 25  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
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 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
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 16  6  1  0  0  0  0
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 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034313

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+

> <INCHI_KEY>
OHEYCHKLBCPRLZ-DUXPYHPUSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.298

> <EXACT_MASS>
342.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.690580083422105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7391124766666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.697397559931186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462939165953871

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.1661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034313
     RDKit          3D
Glucocaffeic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6648    1.8134    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    1.1598    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.5022   -1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.0860    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.4052   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    0.2737   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.4833   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.6203   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.0461   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.1569    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8685   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -0.1170   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    0.5062   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.9926   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    2.5835    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.1034    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.4842    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.6028    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.0014    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.0177   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -3.0554   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.7148    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.3270    1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.8561    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.4923   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.6000    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.0956   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.9448   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2288   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.3444   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.4886   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    2.1411    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    2.5312   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    2.1249    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.0583    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.1441    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.0627    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.2953    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -2.4026    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -3.8971   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    1.8770    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.4550    1.3900 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
 24  6  1  0
 20 11  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6   10   16                                                       
CONECT    7    1    2    5                                                  
CONECT    8    5    9   17                                                  
CONECT    9    3    8   23                                                  
CONECT   10    6   12   24                                                  
CONECT   11    4   18   19                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   23   24                                                  
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    9   15                                                       
CONECT   24   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0034313
HETATM    1  O1  UNL     1       7.665   1.813   0.844  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.954   1.160   0.070  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.520   0.502  -1.008  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.504   1.086   0.301  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.718   0.405  -0.495  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.273   0.274  -0.347  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.546  -0.483  -1.266  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.185  -0.620  -1.146  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.438  -0.046  -0.147  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.922  -0.157   0.011  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.747  -0.869  -0.820  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.732  -0.117  -1.445  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.602   0.506  -0.613  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.291   1.993  -0.426  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.213   2.583   0.435  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.766  -0.103   0.739  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.943   0.484   1.698  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.564  -1.603   0.740  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.458  -2.001   2.082  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.340  -2.018  -0.023  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.687  -3.055  -0.878  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.186   0.715   0.773  1.00  0.00           C  
HETATM   23  O9  UNL     1       0.474   1.327   1.819  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.548   0.856   0.659  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.767  -0.492  -0.899  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.075   1.600   1.140  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.208  -0.096  -1.329  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.119  -0.945  -2.063  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.722  -1.229  -1.913  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.181  -1.344  -1.636  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.615   0.489  -1.108  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.286   2.141   0.031  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.320   2.531  -1.407  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.089   2.125   0.266  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.820   0.058   1.114  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.631  -0.144   2.380  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.487  -2.063   0.319  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.514  -2.295   2.279  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.586  -2.403   0.694  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.210  -3.897  -0.675  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.998   1.877   2.488  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.106   1.455   1.390  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7    7   24
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   30
CONECT   12   13
CONECT   13   14   16   31
CONECT   14   15   32   33
CONECT   15   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   39
CONECT   21   40
CONECT   22   23   24   24
CONECT   23   41
CONECT   24   42
END

HMDB0034313
     RDKit          3D
Glucocaffeic acid
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6648    1.8134    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    1.1598    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.5022   -1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.0860    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.4052   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    0.2737   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.4833   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -0.6203   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.0461   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.1569    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8685   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -0.1170   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    0.5062   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.9926   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    2.5835    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.1034    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.4842    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.6028    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -2.0014    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.0177   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -3.0554   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.7148    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    1.3270    1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.8561    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.4923   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.6000    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.0956   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.9448   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2288   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.3444   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.4886   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    2.1411    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    2.5312   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    2.1249    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    0.0583    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.1441    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.0627    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.2953    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -2.4026    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -3.8971   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    1.8770    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.4550    1.3900 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
 24  6  1  0
 20 11  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucocaffeate	Generator
Caffeic acid 4-O-glucoside	HMDB
Linocaffein	HMDB
(2E)-3-(3-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate	Generator

Chemical Formula

C₁₅H₁₈O₉

Average Molecular Weight

342.298

Monoisotopic Molecular Weight

342.095082174

IUPAC Name

(2E)-3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

CAS Registry Number

17093-82-2

SMILES

OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+

InChI Key

OHEYCHKLBCPRLZ-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034313)
Cytoplasm (HMDB: HMDB0034313)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034313)

Source

Exogenous

Food

Food (HMDB: HMDB0034313)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0034313)
Coffea (HMDB: HMDB0034313)

Not Available

Nutrient (HMDB: HMDB0034313)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	166000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.92 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.74	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.17 m³·mol⁻¹	ChemAxon
Polarizability	32.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	177.271	30932474
DeepCCS	[M-H]-	174.913	30932474
DeepCCS	[M-2H]-	209.09	30932474
DeepCCS	[M+Na]+	184.317	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.5	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.3	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucocaffeic acid	OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	5704.1	Standard polar	33892256
Glucocaffeic acid	OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	3429.0	Standard non polar	33892256
Glucocaffeic acid	OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	3196.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucocaffeic acid,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O)C1O	3306.6	Semi standard non polar	33892256
Glucocaffeic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O	3330.0	Semi standard non polar	33892256
Glucocaffeic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	3346.3	Semi standard non polar	33892256
Glucocaffeic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2O)OC(CO)C(O)C1O	3289.5	Semi standard non polar	33892256
Glucocaffeic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C1O	3260.3	Semi standard non polar	33892256
Glucocaffeic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C1O	3285.6	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	3265.8	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3240.2	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3241.3	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3244.0	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C1O	3223.2	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3236.0	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C	3219.4	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3281.8	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3266.2	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3243.9	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3268.9	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3289.4	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3257.7	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3234.4	Semi standard non polar	33892256
Glucocaffeic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3273.5	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3180.2	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3213.7	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3176.4	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3173.8	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3177.6	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3193.4	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3209.3	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3211.2	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3141.7	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3154.7	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3163.8	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3160.6	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3212.2	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3163.7	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3163.0	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3230.4	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3192.0	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3224.6	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3216.6	Semi standard non polar	33892256
Glucocaffeic acid,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3235.4	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3145.5	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3217.6	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3135.5	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3158.3	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3139.6	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3193.1	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3112.3	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3143.2	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3147.8	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3130.4	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3159.2	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3126.6	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3195.7	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3217.4	Semi standard non polar	33892256
Glucocaffeic acid,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3197.1	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3140.3	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3163.3	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3149.4	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3130.9	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3223.5	Semi standard non polar	33892256
Glucocaffeic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3111.8	Semi standard non polar	33892256
Glucocaffeic acid,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3159.2	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O)C1O	3590.1	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O	3605.0	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	3616.3	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2O)OC(CO)C(O)C1O	3588.8	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C1O	3577.5	Semi standard non polar	33892256
Glucocaffeic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C1O	3596.1	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O)C1O	3762.5	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3781.9	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3772.6	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3774.7	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3745.5	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3749.8	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3731.9	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3752.5	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3744.5	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3754.6	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3752.2	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3799.5	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3752.8	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3740.7	Semi standard non polar	33892256
Glucocaffeic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3751.8	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3890.1	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3888.4	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3911.9	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3904.0	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3904.6	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3874.8	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3881.6	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3887.0	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3887.2	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3903.9	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3905.8	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3891.3	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3884.6	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3899.1	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3899.4	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3878.7	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3880.2	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3885.9	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3889.8	Semi standard non polar	33892256
Glucocaffeic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3909.8	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4042.9	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4076.8	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4061.1	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4067.1	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4073.7	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4036.7	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4052.4	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4075.6	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4054.4	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4065.7	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4102.5	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4062.9	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4050.6	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4070.0	Semi standard non polar	33892256
Glucocaffeic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4051.4	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 - Glucocaffeic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01x0-6935000000-23334bdef41332ea934d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3503129000-0d88edd96503e6843575	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucocaffeic acid GC-MS ("Glucocaffeic acid,3TBDMS,#5" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Glucocaffeic acid 10V, Positive-QTOF	splash10-01sl-0916000000-fece99020b1ba2f431ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 20V, Positive-QTOF	splash10-01q9-0900000000-3426b030fe1c2f380216	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 40V, Positive-QTOF	splash10-0089-1900000000-453bcfd801322563f49d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 10V, Negative-QTOF	splash10-002f-2928000000-88b5911db1f82a296ebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 20V, Negative-QTOF	splash10-004i-1911000000-d59fdc4b46b9803828a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 40V, Negative-QTOF	splash10-01u3-2900000000-66020d3549687cbf760d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 10V, Negative-QTOF	splash10-0005-0293000000-79d8746a5db9047e63dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 20V, Negative-QTOF	splash10-004j-1490000000-92a6455fd6f33e2cf92b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 40V, Negative-QTOF	splash10-001r-0900000000-6470eb3015c4debbcea9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 10V, Positive-QTOF	splash10-0400-0906000000-c18c09fc539faa69158e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 20V, Positive-QTOF	splash10-08ir-0934000000-a9a600a879e01c89c9ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucocaffeic acid 40V, Positive-QTOF	splash10-01bi-2910000000-79bdaeeb30dfde578e48	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

488

FooDB ID

FDB012662

KNApSAcK ID

Not Available

Chemspider ID

4823601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6148082

PDB ID

Not Available

ChEBI ID

143038

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841871

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 Glucocaffeic acid (HMDB0034313)

MOL for HMDB0034313 (Glucocaffeic acid)

3D MOL for HMDB0034313 (Glucocaffeic acid)

3D SDF for HMDB0034313 (Glucocaffeic acid)

3D-SDF for HMDB0034313 (Glucocaffeic acid)

PDB for HMDB0034313 (Glucocaffeic acid)

3D PDB for HMDB0034313 (Glucocaffeic acid)

SMILES for HMDB0034313 (Glucocaffeic acid)

INCHI for HMDB0034313 (Glucocaffeic acid)

Structure for HMDB0034313 (Glucocaffeic acid)

3D Structure for HMDB0034313 (Glucocaffeic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra