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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:37:39 UTC

Update Date

2022-03-07 02:57:09 UTC

HMDB ID

HMDB0041709

Secondary Accession Numbers

HMDB41709

Metabolite Identification

Common Name

Caffeoyl C1-glucuronide

Description

Caffeoyl C1-glucuronide belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Based on a literature review very few articles have been published on Caffeoyl C1-glucuronide.

Structure

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

HMDB0041709
     RDKit          3D
Caffeoyl C1-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.1973    1.1602   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.3198   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.0335   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6484   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.4193   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.1183   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.9485   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0521   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -0.1057   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.6502    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.5494    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.4693    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.3114    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.0813    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8328    0.3396    1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.9389    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8409    1.2383    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    0.9277    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.8407    2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    0.1791    0.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9203    0.8635   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.2097   -0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9453   -2.1251    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.3670   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -1.6944   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.6835    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.3746   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.8132   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    1.4950   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237    0.4240   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -1.7316    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.0460    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.6860   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.9328    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.8449    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    0.1040    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    0.3083   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.5264   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -3.0266    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -2.1384    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.2946   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  6
 16 34  1  6
 19 35  1  0
 20 36  1  1
 21 37  1  0
 22 38  1  6
 23 39  1  0
 24 40  1  1
 25 41  1  0
M  END

  Mrv0541 02271201322D          

 25 26  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 19 10  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041709

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VMGJMCCDXJNCOK-ZYZFHZPYSA-N

> <FORMULA>
C15H16O10

> <MOLECULAR_WEIGHT>
356.2815

> <EXACT_MASS>
356.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17894035471478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.18550460533333293

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208008492098433

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.17255044596971

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
79.32029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041709
     RDKit          3D
Caffeoyl C1-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.1973    1.1602   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.3198   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.0335   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6484   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.4193   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.1183   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.9485   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0521   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -0.1057   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.6502    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.5494    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.4693    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.3114    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.0813    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8328    0.3396    1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.9389    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8409    1.2383    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    0.9277    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.8407    2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    0.1791    0.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9203    0.8635   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.2097   -0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9453   -2.1251    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.3670   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -1.6944   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.6835    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.3746   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.8132   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    1.4950   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237    0.4240   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -1.7316    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.0460    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.6860   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.9328    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.8449    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    0.1040    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    0.3083   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.5264   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -3.0266    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -2.1384    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.2946   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  6
 16 34  1  6
 19 35  1  0
 20 36  1  1
 21 37  1  0
 22 38  1  6
 23 39  1  0
 24 40  1  1
 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      -1.815   1.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.149   0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149  -1.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.815  -1.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.481  -1.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.481   0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.815   2.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.481   3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.481   4.950   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.852   5.720   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.815   5.720   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.815  -3.520   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.482  -1.980   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.186   8.030   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.186   9.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.852  10.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.481   9.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.481   8.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.852   7.260   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.815   7.260   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.815  10.340   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.852  11.880   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.520  10.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.520  11.880   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.853   9.570   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   19                                                       
CONECT   11    9                                                            
CONECT   12    4                                                            
CONECT   13    3                                                            
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   10   14   18                                                  
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    HMDB0041709
HETATM    1  O1  UNL     1      -0.197   1.160  -1.225  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.150   0.320  -0.359  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.588   0.033  -0.141  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.514   0.648  -0.844  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.945   0.419  -0.685  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.864   1.118  -1.476  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.226   0.949  -1.377  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.732   0.052  -0.461  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.106  -0.106  -0.375  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.851  -0.650   0.331  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.367  -1.549   1.249  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.466  -0.469   0.221  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.833  -0.311   0.364  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.220  -0.081   0.202  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.833   0.340   1.357  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.027   0.939   1.038  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.841   1.238   2.242  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.376   0.928   3.366  1.00  0.00           O  
HETATM   19  O7  UNL     1      -6.085   1.841   2.201  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.823   0.179   0.008  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.920   0.863  -1.204  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.340  -1.210  -0.222  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.945  -2.125   0.668  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.857  -1.367  -0.234  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.351  -1.694  -1.488  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.901  -0.683   0.596  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.149   1.375  -1.588  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.440   1.813  -2.184  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.932   1.495  -1.994  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.724   0.424  -0.969  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.331  -1.732   1.385  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.829  -1.046   0.866  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.421   0.686  -0.595  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.772   1.933   0.566  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.111   2.845   2.306  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.880   0.104   0.392  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.681   0.308  -1.965  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.711  -1.526  -1.240  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.761  -3.027   0.319  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.584  -2.138   0.532  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.544  -2.295  -1.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   24   33
CONECT   15   16
CONECT   16   17   20   34
CONECT   17   18   18   19
CONECT   19   35
CONECT   20   21   22   36
CONECT   21   37
CONECT   22   23   24   38
CONECT   23   39
CONECT   24   25   40
CONECT   25   41
END

HMDB0041709
     RDKit          3D
Caffeoyl C1-glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.1973    1.1602   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.3198   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.0335   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6484   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.4193   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.1183   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.9485   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0521   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1057   -0.1057   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.6502    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.5494    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -0.4693    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.3114    0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.0813    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8328    0.3396    1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.9389    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8409    1.2383    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    0.9277    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.8407    2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    0.1791    0.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9203    0.8635   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.2097   -0.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9453   -2.1251    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.3670   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -1.6944   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.6835    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.3746   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.8132   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    1.4950   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237    0.4240   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -1.7316    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.0460    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.6860   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.9328    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.8449    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    0.1040    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    0.3083   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.5264   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -3.0266    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -2.1384    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.2946   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  6
 16 34  1  6
 19 35  1  0
 20 36  1  1
 21 37  1  0
 22 38  1  6
 23 39  1  0
 24 40  1  1
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-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-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

VMGJMCCDXJNCOK-ZYZFHZPYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Fatty acid ester
Pyran
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041709)

Organ

Liver (HMDB: HMDB0041709)
Kidney (HMDB: HMDB0041709)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041709)

Cellular substructure

Extracellular (HMDB: HMDB0041709)
Cytoplasm (HMDB: HMDB0041709)

Source

Endogenous

Endogenous (HMDB: HMDB0041709)

Plant

Plant (HMDB: HMDB0041709)

Exogenous

Food

Food (HMDB: HMDB0041709)

Exogenous (HMDB: HMDB0041709)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041709)

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	6.69 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.19	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.32 m³·mol⁻¹	ChemAxon
Polarizability	32.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.533	30932474
DeepCCS	[M-H]-	175.138	30932474
DeepCCS	[M-2H]-	208.022	30932474
DeepCCS	[M+Na]+	184.125	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	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
Caffeoyl C1-glucuronide	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	5363.5	Standard polar	33892256
Caffeoyl C1-glucuronide	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3171.6	Standard non polar	33892256
Caffeoyl C1-glucuronide	O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	3315.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caffeoyl C1-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3186.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	3182.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3186.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	3181.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O	3168.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3188.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3139.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3162.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3141.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3138.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3144.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3136.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3134.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3154.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3143.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3157.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O[Si](C)(C)C	3145.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3140.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3124.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3122.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3204.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3094.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3112.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3126.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3097.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3107.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3091.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3141.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3147.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3116.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3128.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3108.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3102.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3111.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3098.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3150.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3120.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3119.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3115.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3108.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3140.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3153.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3153.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3159.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3127.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C	3145.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3144.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3132.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3146.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3108.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C	3159.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C	3154.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3146.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3165.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3131.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3196.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3208.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3185.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C	3188.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3190.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3187.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3234.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3431.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	3468.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3470.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	3421.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O	3424.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3472.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3653.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3648.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3629.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3640.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3621.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3574.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3604.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3648.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3619.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3588.9	Semi standard non polar	33892256
Caffeoyl C1-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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3582.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3648.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3631.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3646.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3676.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3860.6	Semi standard non polar	33892256
Caffeoyl C1-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](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3755.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3860.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3862.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3858.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3838.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	3858.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	3874.8	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3860.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3860.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3829.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3857.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3766.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	3854.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	3870.4	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3860.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3851.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	3843.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3768.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3799.7	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4049.5	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[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	3952.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4049.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4045.6	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4024.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	4032.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4029.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4037.3	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4056.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O	4031.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	4047.1	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)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=C1O[Si](C)(C)C(C)(C)C	4043.2	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4041.0	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
Caffeoyl C1-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)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)=CC=C1O	4033.8	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 - Caffeoyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9423000000-47373cba1cdd549e535a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl C1-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0059-3612039000-5ed37c8093c3c37fc869	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Caffeoyl C1-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 - Caffeoyl C1-glucuronide 10V, Positive-QTOF	splash10-08j0-0903000000-31e618f145eee2ea8062	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 20V, Positive-QTOF	splash10-03l9-0900000000-c655bf7d5fa17ac948e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 40V, Positive-QTOF	splash10-022i-3900000000-e72edaa4fda1352d1ae0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 10V, Negative-QTOF	splash10-03di-0902000000-e77fc67135245be7422a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 20V, Negative-QTOF	splash10-004i-1901000000-61adfb009761bd48e49e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 40V, Negative-QTOF	splash10-03fu-5900000000-17fdca89f215de9ef278	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 10V, Positive-QTOF	splash10-08fr-0902000000-74b332d35b99bd750d10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 20V, Positive-QTOF	splash10-03di-0911000000-2382b49c0943be5b3c97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 40V, Positive-QTOF	splash10-03y1-7921000000-eb00cd93f507e82392f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 10V, Negative-QTOF	splash10-0570-0903000000-7564986f3c7d66e6e820	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 20V, Negative-QTOF	splash10-0a4r-4923000000-4e1cacf6a905617a18c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeoyl C1-glucuronide 40V, Negative-QTOF	splash10-0019-2900000000-e2dcadc8767f1881f448	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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
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

Not Available

FooDB ID

FDB029874

KNApSAcK ID

Not Available

Chemspider ID

30777609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753189

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 Caffeoyl C1-glucuronide (HMDB0041709)

MOL for HMDB0041709 (Caffeoyl C1-glucuronide)

3D MOL for HMDB0041709 (Caffeoyl C1-glucuronide)

3D SDF for HMDB0041709 (Caffeoyl C1-glucuronide)

3D-SDF for HMDB0041709 (Caffeoyl C1-glucuronide)

PDB for HMDB0041709 (Caffeoyl C1-glucuronide)

3D PDB for HMDB0041709 (Caffeoyl C1-glucuronide)

SMILES for HMDB0041709 (Caffeoyl C1-glucuronide)

INCHI for HMDB0041709 (Caffeoyl C1-glucuronide)

Structure for HMDB0041709 (Caffeoyl C1-glucuronide)

3D Structure for HMDB0041709 (Caffeoyl C1-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra