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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:37:32 UTC

Update Date

2022-03-07 02:57:09 UTC

HMDB ID

HMDB0041707

Secondary Accession Numbers

HMDB41707

Metabolite Identification

Common Name

Caffeic acid 4-O-glucuronide

Description

Caffeic acid 4-O-glucuronide belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Based on a literature review very few articles have been published on Caffeic acid 4-O-glucuronide.

Structure

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

HMDB0041707
     RDKit          3D
Caffeic acid 4-O-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.8682    0.1746   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.5703    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -1.3916    1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5381    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.2335   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.3120   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.1673   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    1.2919   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.5427   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.7405   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.2105   -0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4743   -0.4445   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.2068   -0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636   -2.3014   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.4020   -2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -3.2009   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.3027   -0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3916   -0.9740    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.5835    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4635    1.4239    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.2970    0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350    2.2032    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.2992    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0608    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.4221    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.0544    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -1.1714    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.8561   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.7532   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.9764   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.5393    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.6837    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -3.0356   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.4218   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.5775    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.1456    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.1350    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.8099   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0485    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.6960    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.1008    1.0010 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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 21 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  1
 13 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  6
 22 39  1  0
 24 40  1  0
 25 41  1  0
M  END


  Mrv0541 02271201292D          

 25 26  0  0  0  0            999 V2000
   -0.6630   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -3.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -4.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1859   -4.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3609   -4.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0515   -4.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3610   -3.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8765   -4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 19 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041707

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
LTGOIJNQWZWJRF-ZYZFHZPYSA-N

> <FORMULA>
C15H16O10

> <MOLECULAR_WEIGHT>
356.2815

> <EXACT_MASS>
356.074346732

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37542828581856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-0.41883793866666624

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.608671369452022

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.917849121065345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815125

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
79.03349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041707
     RDKit          3D
Caffeic acid 4-O-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.8682    0.1746   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.5703    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -1.3916    1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5381    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.2335   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.3120   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.1673   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    1.2919   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.5427   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.7405   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.2105   -0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4743   -0.4445   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.2068   -0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636   -2.3014   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.4020   -2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -3.2009   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.3027   -0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3916   -0.9740    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.5835    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4635    1.4239    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.2970    0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350    2.2032    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.2992    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0608    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.4221    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.0544    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -1.1714    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.8561   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.7532   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.9764   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.5393    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.6837    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -3.0356   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.4218   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.5775    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.1456    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.1350    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.8099   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0485    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.6960    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.1008    1.0010 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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 21 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  1
 13 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  6
 22 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.238  -2.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.238  -1.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.096  -0.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.096   1.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.430   1.861   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.763   4.171   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.430   3.401   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.096   4.171   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.430  -1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.430  -2.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.096  -3.529   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.096  -5.069   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.571  -3.529   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.214  -6.403   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.984  -7.737   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.214  -9.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.674  -9.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.096  -7.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.674  -6.403   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.636  -7.737   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.096 -10.404   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.984 -10.404   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.524  -7.737   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.294  -9.071   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.294  -6.403   0.000  0.00  0.00           O+0
CONECT    1    2   11   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    7                                                            
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12   11   19                                                       
CONECT   13    1                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   12   18   14                                                  
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041707
HETATM    1  O1  UNL     1       7.868   0.175  -0.361  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.226  -0.570   0.434  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.916  -1.392   1.311  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.760  -0.538   0.400  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.088   0.234  -0.424  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.637   0.312  -0.507  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.053   1.167  -1.420  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.690   1.292  -1.553  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.810   0.543  -0.753  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.520   0.740  -0.964  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.649   0.210  -0.398  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.474  -0.444  -1.352  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.375  -1.207  -0.624  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.964  -2.301  -1.428  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.590  -2.402  -2.625  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.877  -3.201  -0.959  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.387  -0.303  -0.005  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.392  -0.974   0.667  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.625   0.584   0.991  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.464   1.424   1.676  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.571   1.297   0.193  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.835   2.203   0.920  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.400  -0.299   0.146  1.00  0.00           C  
HETATM   24  O10 UNL     1       0.605  -1.061   0.959  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.784  -0.422   0.277  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.553  -1.054   2.023  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.214  -1.171   1.076  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.700   0.856  -1.088  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.737   1.753  -2.046  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.285   1.976  -2.284  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.517  -0.539   0.402  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.795  -1.684   0.213  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.830  -3.036  -0.726  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.819   0.422  -0.751  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.252  -0.578   0.410  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.084  -0.146   1.661  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.544   1.135   2.636  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.084   1.810  -0.645  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.875   2.048   1.883  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.989  -1.696   1.637  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.206  -1.101   1.001  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    7   25
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   31
CONECT   12   13
CONECT   13   14   17   32
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   38
CONECT   22   39
CONECT   23   24   25   25
CONECT   24   40
CONECT   25   41
END

HMDB0041707
     RDKit          3D
Caffeic acid 4-O-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.8682    0.1746   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.5703    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -1.3916    1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5381    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.2335   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.3120   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.1673   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    1.2919   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.5427   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.7405   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.2105   -0.3979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4743   -0.4445   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -1.2068   -0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636   -2.3014   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.4020   -2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -3.2009   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.3027   -0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3916   -0.9740    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.5835    0.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4635    1.4239    1.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.2970    0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350    2.2032    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.2992    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.0608    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.4221    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.0544    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -1.1714    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.8561   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.7532   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.9764   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.5393    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.6837    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -3.0356   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.4218   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.5775    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.1456    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.1350    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.8099   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.0485    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.6960    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.1008    1.0010 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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 21 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  1
 13 32  1  1
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  6
 22 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Caffeate 4-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₆O₁₀

Average Molecular Weight

356.2815

Monoisotopic Molecular Weight

356.074346732

IUPAC Name

(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1

InChI Key

LTGOIJNQWZWJRF-ZYZFHZPYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavanol
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041707)
Urine (HMDB: HMDB0041707)

Organ

Liver (HMDB: HMDB0041707)
Kidney (HMDB: HMDB0041707)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0041707)
Cytoplasm (HMDB: HMDB0041707)

Source

Endogenous

Endogenous (HMDB: HMDB0041707)

Exogenous

Food

Food (HMDB: HMDB0041707)
Legumes (HMDB: HMDB0041707)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041707)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041707)

Tea

Tea products (HMDB: HMDB0041707)

Fat and oil

Olive oil (HMDB: HMDB0041707)

Fruit

Fruits (HMDB: HMDB0041707)

Vegetable

Vegetables (HMDB: HMDB0041707)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041707)

Nut

Nuts (HMDB: HMDB0041707)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041707)

Not Available

Nutrient (HMDB: HMDB0041707)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.1 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-0.42	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	32.38 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]+	176.747	30932474
DeepCCS	[M-H]-	174.352	30932474
DeepCCS	[M-2H]-	207.572	30932474
DeepCCS	[M+Na]+	183.94	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	176.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Caffeic acid 4-O-glucuronide	O[C@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	5472.9	Standard polar	33892256
Caffeic acid 4-O-glucuronide	O[C@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3161.5	Standard non polar	33892256
Caffeic acid 4-O-glucuronide	O[C@H]1[C@H](OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3167.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caffeic acid 4-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3174.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3210.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3229.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@H]1O	3171.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@H]1O	3163.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3196.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	3179.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3169.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3170.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	3159.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3166.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	3137.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3151.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3194.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3160.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	3152.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@@H]1O[Si](C)(C)C	3132.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	3225.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3195.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3191.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3182.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	3104.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3106.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	3133.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	3154.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	3160.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3153.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3175.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3154.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3103.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	3088.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	3090.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	3111.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3130.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	3094.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3162.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3166.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3164.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3144.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3125.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3150.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=C1	3120.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3157.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C)=C1	3135.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	3131.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	3133.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3181.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=C1	3091.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	3089.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3134.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	3082.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3151.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3129.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3171.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3195.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3171.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O)=C1	3142.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3179.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3146.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3136.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3218.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[Si](C)(C)C)=C1	3151.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3186.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3468.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3497.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3497.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@H]1O	3452.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@H]1O	3458.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3499.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3682.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1	3682.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3664.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3670.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3684.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3630.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3674.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3676.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3679.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3641.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3637.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3730.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3688.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3668.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3676.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3878.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3809.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3900.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3892.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	3905.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3888.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3844.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O)=C1	3871.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3867.3	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	3847.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3869.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3834.5	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	3853.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3903.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3879.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3859.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3846.9	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3831.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3870.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	4047.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4024.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	4068.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	4069.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=C1	4052.6	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4039.7	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=C1	4004.2	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	4007.8	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4077.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=C1	4008.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4071.0	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4056.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4038.4	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4077.1	Semi standard non polar	33892256
Caffeic acid 4-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4037.0	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 - Caffeic acid 4-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9354000000-a1df090612e7ece45584	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeic acid 4-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0059-2341069000-6c84f9d126b01e2f7d7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeic acid 4-O-glucuronide 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 - Caffeic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-01q0-0819000000-a7426db53c42e4e1b8f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-01q9-0901000000-1f997955dba84a7d1834	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-0089-1900000000-df624ce43a17f0e2f9af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-0bvi-1619000000-bbb1e8f1e8f8329e0500	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-01t9-1912000000-4a1e214578aac865c6d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-01t9-2900000000-f8876cbad2a98f82757d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-03e9-0529000000-ee848216b55de43f5ba0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-03ec-2965000000-56220eafda1c6ff14ee2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-001i-0900000000-33a2c23f9ca7d7d4de43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-03dr-0907000000-232f1027cb52efab09ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-03dr-0935000000-866e2145e1d4bdf96a8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-014i-0900000000-527da5c65671f91160bc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

946

FooDB ID

FDB029872

KNApSAcK ID

Not Available

Chemspider ID

30777606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25171780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Caffeic acid 4-O-glucuronide (HMDB0041707)

MOL for HMDB0041707 (Caffeic acid 4-O-glucuronide)

3D MOL for HMDB0041707 (Caffeic acid 4-O-glucuronide)

3D SDF for HMDB0041707 (Caffeic acid 4-O-glucuronide)

3D-SDF for HMDB0041707 (Caffeic acid 4-O-glucuronide)

PDB for HMDB0041707 (Caffeic acid 4-O-glucuronide)

3D PDB for HMDB0041707 (Caffeic acid 4-O-glucuronide)

SMILES for HMDB0041707 (Caffeic acid 4-O-glucuronide)

INCHI for HMDB0041707 (Caffeic acid 4-O-glucuronide)

Structure for HMDB0041707 (Caffeic acid 4-O-glucuronide)

3D Structure for HMDB0041707 (Caffeic acid 4-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra