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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:07:32 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036937

Secondary Accession Numbers

HMDB36937

Metabolite Identification

Common Name

1-O-Caffeoylglucose

Description

1-O-Caffeoylglucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-Caffeoylglucose is found, on average, in the highest concentration within a few different foods, such as jostaberries (Ribes × nidigrolaria), blackcurrants (Ribes nigrum), and gooseberries (Ribes uva-crispa) and in a lower concentration in rubus (blackberry, raspberry), redcurrants (Ribes rubrum), and strawberries (Fragaria X ananassa). 1-O-Caffeoylglucose has also been detected, but not quantified in, several different foods, such as black elderberries (Sambucus nigra), brassicas, highbush blueberries (Vaccinium corymbosum), radishes (Raphanus sativus), and root vegetables. This could make 1-O-caffeoylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-Caffeoylglucose.

Structure

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

HMDB0036937
     RDKit          3D
1-O-Caffeoylglucose
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0696    2.0735   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8545    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.4645   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.3359   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9670   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9499   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    1.6485   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.3402   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    0.0297   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -0.6438   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.9747   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.3279   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0881    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.3475    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.2759   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.2047   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.6499   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.9790   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.2679    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.4461    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.3604    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.7426    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1249    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.8041    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.5974   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.3833   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    2.9732   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    2.4425   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -0.9021   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -2.6993   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.1493   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.4438    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    1.2297   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -0.2255   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.5361   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -2.4265   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    1.3109    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -1.0165    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.0851    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -2.2619    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.0689    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.3291    3.4972 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  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  5  1  0
 23 14  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061309252D          

 24 25  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036937

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WQSDYZZEIBAPIN-DUXPYHPUSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.298

> <EXACT_MASS>
342.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.251447399659014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5057791433333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05524966156676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207991379995423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
156.90999999999997

> <JCHEM_REFRACTIVITY>
79.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036937
     RDKit          3D
1-O-Caffeoylglucose
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0696    2.0735   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8545    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.4645   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.3359   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9670   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9499   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    1.6485   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.3402   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    0.0297   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -0.6438   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.9747   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.3279   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0881    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.3475    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.2759   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.2047   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.6499   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.9790   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.2679    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.4461    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.3604    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.7426    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1249    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.8041    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.5974   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.3833   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    2.9732   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    2.4425   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -0.9021   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -2.6993   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.1493   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.4438    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    1.2297   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -0.2255   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.5361   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -2.4265   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    1.3109    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -1.0165    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.0851    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -2.2619    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.0689    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.3291    3.4972 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  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  5  1  0
 23 14  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6   10   16                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    9   17                                                  
CONECT    9    5    8   18                                                  
CONECT   10    6   12   23                                                  
CONECT   11    4   19   24                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   23   24                                                  
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   10   15                                                       
CONECT   24   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0036937
HETATM    1  O1  UNL     1       0.070   2.073  -0.006  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.350   0.854   0.031  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.740   0.465  -0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.718   1.336  -0.251  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.116   0.967  -0.381  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.103   1.950  -0.542  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.439   1.648  -0.670  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.868   0.340  -0.643  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.233   0.030  -0.773  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.921  -0.644  -0.486  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.363  -1.975  -0.459  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.575  -0.328  -0.358  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.643  -0.088   0.191  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.982   0.347   0.311  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.707  -0.276  -0.696  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.003   0.205  -0.797  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.732  -0.650  -1.812  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.776  -1.979  -1.452  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.715   0.268   0.525  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.925  -0.446   0.362  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.969  -0.360   1.647  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.234  -1.743   1.775  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.497  -0.125   1.640  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.114   0.804   2.632  1.00  0.00           O  
HETATM   25  H1  UNL     1       1.960  -0.597  -0.061  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.455   2.383  -0.281  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.758   2.973  -0.562  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.182   2.442  -0.794  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.571  -0.902  -0.757  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.659  -2.699  -0.343  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.865  -1.149  -0.236  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.052   1.444   0.258  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.952   1.230  -1.218  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.743  -0.225  -2.019  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.160  -0.536  -2.772  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.530  -2.427  -1.931  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.980   1.311   0.788  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.105  -1.017   1.157  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.371   0.085   2.604  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.732  -2.262   1.076  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.964  -1.069   1.903  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.056   0.329   3.497  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   12
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   12   12
CONECT   11   30
CONECT   12   31
CONECT   13   14
CONECT   14   15   23   32
CONECT   15   16
CONECT   16   17   19   33
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0036937
     RDKit          3D
1-O-Caffeoylglucose
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0696    2.0735   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8545    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.4645   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.3359   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9670   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.9499   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    1.6485   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680    0.3402   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    0.0297   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -0.6438   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.9747   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.3279   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.0881    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.3475    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.2759   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.2047   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.6499   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.9790   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.2679    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.4461    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.3604    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.7426    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1249    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.8041    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.5974   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.3833   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    2.9732   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    2.4425   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -0.9021   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -2.6993   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.1493   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.4438    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    1.2297   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -0.2255   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.5361   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -2.4265   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    1.3109    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -1.0165    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.0851    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -2.2619    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.0689    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.3291    3.4972 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  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  5  1  0
 23 14  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Caffeoyl-beta-D-glucose	HMDB
Caffeic-beta-D-gluside	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₅H₁₈O₉

Average Molecular Weight

342.298

Monoisotopic Molecular Weight

342.095082174

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

14364-08-0

SMILES

OCC1OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

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

InChI Key

WQSDYZZEIBAPIN-DUXPYHPUSA-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
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036937)
Cytoplasm (HMDB: HMDB0036937)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036937)

Source

Exogenous

Food

Food (HMDB: HMDB0036937)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Black elderberry (FooDB: FOOD00166)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)
Root vegetables (FooDB: FOOD00873)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0036937)

Not Available

Nutrient (HMDB: HMDB0036937)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96 - 98 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	710200 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.98 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-0.51	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.45 m³·mol⁻¹	ChemAxon
Polarizability	33.25 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]+	175.879	30932474
DeepCCS	[M-H]-	173.521	30932474
DeepCCS	[M-2H]-	207.688	30932474
DeepCCS	[M+Na]+	182.915	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.5	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.3	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Caffeoylglucose	OCC1OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5314.5	Standard polar	33892256
1-O-Caffeoylglucose	OCC1OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	3427.4	Standard non polar	33892256
1-O-Caffeoylglucose	OCC1OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	3287.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Caffeoylglucose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	3334.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC=C1O	3293.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O	3300.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TMS,isomer #4	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O	3338.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O	3312.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	3319.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	3231.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O	3211.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O	3212.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O	3219.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3270.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #14	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3282.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3257.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3243.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3291.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3272.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3282.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3220.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3220.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3225.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C	3271.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3169.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3220.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3155.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3162.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	3173.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3172.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3178.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3186.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	3140.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	3149.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3159.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3143.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3223.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3160.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3144.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3168.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3177.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3165.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3224.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3252.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3145.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3224.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3130.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3159.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3173.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3155.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3112.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3156.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3151.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3122.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3157.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3136.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3143.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3165.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3160.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3157.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3182.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3184.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3134.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3150.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3141.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3180.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O	3606.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC=C1O	3575.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O	3582.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O	3613.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O	3593.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	3599.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	3722.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3744.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3740.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3752.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3744.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3746.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3727.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3726.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3735.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3728.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3724.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	3740.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3730.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3746.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3778.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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(O)C(O)C1O	3881.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3834.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3888.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3898.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3908.6	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3897.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3898.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3906.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3896.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3908.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3906.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3890.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3847.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3897.8	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3893.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3881.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3888.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3884.1	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3833.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3863.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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(O[Si](C)(C)C(C)(C)C)C(O)C1O	4039.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4017.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4062.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	4063.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4062.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4071.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4075.3	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(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(O)C(O[Si](C)(C)C(C)(C)C)C1O	4073.0	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(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(O)C(O)C1O[Si](C)(C)C(C)(C)C	4050.2	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4074.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4107.4	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4080.9	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4066.5	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4091.7	Semi standard non polar	33892256
1-O-Caffeoylglucose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4074.3	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 - 1-O-Caffeoylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mb9-8924000000-8dcaf67405866c506296	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Caffeoylglucose GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3622019000-a3f9cdb8a10b239cc37f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Caffeoylglucose 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 - 1-O-Caffeoylglucose 10V, Positive-QTOF	splash10-03e9-0902000000-060c62eea5ffd46733c3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 20V, Positive-QTOF	splash10-03di-0900000000-4095e641c6e59bd1ad5d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 40V, Positive-QTOF	splash10-03ki-3900000000-2d97576ff9016d49d724	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 10V, Negative-QTOF	splash10-03di-0902000000-392d992c921bed6395a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 20V, Negative-QTOF	splash10-03fr-1900000000-b7971434f49fada40a9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 40V, Negative-QTOF	splash10-03fu-7900000000-1ffc1c6b603f8d09f1d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 10V, Positive-QTOF	splash10-0006-0509000000-38ce8d4cc1f7fa8966d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 20V, Positive-QTOF	splash10-03l1-1930000000-11d59e94207bd0cf4bbe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 40V, Positive-QTOF	splash10-08g0-6900000000-5bf886774fb798c507c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 10V, Negative-QTOF	splash10-004l-0905000000-a6a2ed371eeb9966c66c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 20V, Negative-QTOF	splash10-000l-3955000000-d99303d226dec38278ed	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Caffeoylglucose 40V, Negative-QTOF	splash10-0019-1900000000-4010c4a9d179fc42ef07	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6124135

PDB ID

Not Available

ChEBI ID

167992

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-O-Caffeoylglucose (HMDB0036937)

MOL for HMDB0036937 (1-O-Caffeoylglucose)

3D MOL for HMDB0036937 (1-O-Caffeoylglucose)

3D SDF for HMDB0036937 (1-O-Caffeoylglucose)

3D-SDF for HMDB0036937 (1-O-Caffeoylglucose)

PDB for HMDB0036937 (1-O-Caffeoylglucose)

3D PDB for HMDB0036937 (1-O-Caffeoylglucose)

SMILES for HMDB0036937 (1-O-Caffeoylglucose)

INCHI for HMDB0036937 (1-O-Caffeoylglucose)

Structure for HMDB0036937 (1-O-Caffeoylglucose)

3D Structure for HMDB0036937 (1-O-Caffeoylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra