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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:40:19 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034766

Secondary Accession Numbers

HMDB34766

Metabolite Identification

Common Name

1,4-Di-O-caffeoylquinic acid

Description

1,4-Di-O-caffeoylquinic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 1,4-Di-O-caffeoylquinic acid has been detected, but not quantified in, several different foods, such as red tea, black tea, teas (Camellia sinensis), herbs and spices, and green tea. This could make 1,4-di-O-caffeoylquinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Di-O-caffeoylquinic acid.

Structure

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


  Mrv0541 02241215532D          

 37 39  0  0  0  0            999 V2000
    0.1918   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9054   -1.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6175   -0.8636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6175   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1907    0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8091    2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0507   -5.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -6.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -7.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1910    1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0034766
     RDKit          3D
1,4-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.6112   -2.7304   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2104   -0.2664   -2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  5  1  0
 36 14  1  0
 31 24  1  0
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M  END


  Mrv0541 02241215532D          

 37 39  0  0  0  0            999 V2000
    0.1918   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9054   -1.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034766

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

> <INCHI_KEY>
IYXQRCXQQWUFQV-PSEXTPKNSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.156182474639834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-1,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907578720562968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209402664079978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246899366301757

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-1,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034766
     RDKit          3D
1,4-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.6112   -2.7304   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.6481   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.1885   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -0.0698   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620    0.4376    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -0.2054   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    0.2941   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4485    1.4938    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7045    2.0287    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408    2.1606    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5269    3.3616    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    1.6376    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.9544   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -1.4726   -0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5722   -0.5691   -1.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2104   -0.2664   -2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.2758   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.4917   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7311   -0.9061   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.4207   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    1.2033   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.9383   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    0.1111    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    0.5327    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -0.4112    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.0263    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    1.3011    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796    1.6417    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    2.2262    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    3.5686    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318    1.8527    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.9741   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.7858   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -3.4399    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.0563    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.6229    0.8034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4559   -0.8988    1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -1.7711   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    0.5085    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009   -1.1337   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1541   -0.2086   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7879    2.9007    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6999    3.8562    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    2.1560    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.4264   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.3820   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.5908   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -2.2764   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -0.8174   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.9909   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.9558    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -1.4658    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -0.7586    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956    2.6011    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    4.3018    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    2.6606   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.8915    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    0.0592    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -1.4199    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -2.6802    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.4188    2.5916 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
 15 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 32 33  2  0
 32 34  1  0
 18 35  1  0
 35 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 31 24  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  6
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 34 57  1  0
 35 58  1  0
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.358  -0.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.358  -1.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.690  -2.382   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.019  -1.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.019  -0.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.690   0.696   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.356   1.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.977  -2.382   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.354  -2.382   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.978   0.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.312   1.467   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.978  -0.844   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.646   0.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.980   1.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.976   3.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.311   3.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.645   3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.648   1.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.314   0.698   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.982   0.693   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.977   3.776   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.690  -3.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.024  -4.692   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.023  -6.233   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.358  -3.921   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.357  -7.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.357  -8.544   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.023  -9.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.026 -10.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.359 -11.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.695 -10.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.690  -9.314   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.029 -11.622   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.357 -13.159   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.690   2.236   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.024   3.006   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.357   3.006   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7   35                                             
CONECT    7    6   10                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   14   18                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   27   31                                                       
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35    6   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0034766
HETATM    1  O1  UNL     1      -3.611  -2.730  -1.423  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.812  -1.648  -0.823  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.190  -1.189  -0.676  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.508  -0.070  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.862   0.438   0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.990  -0.205  -0.348  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.277   0.294  -0.171  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.448   1.494   0.499  1.00  0.00           C  
HETATM    9  O2  UNL     1     -10.704   2.029   0.699  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.341   2.161   0.971  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.527   3.362   1.640  1.00  0.00           O  
HETATM   12  C9  UNL     1      -7.081   1.638   0.778  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.725  -0.954  -0.337  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.439  -1.473  -0.526  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.572  -0.569  -1.382  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.210  -0.266  -2.594  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.736  -1.276  -1.634  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.490  -1.492  -0.396  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.731  -0.906  -0.270  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.022   0.421  -0.316  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.069   1.203  -0.494  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.400   0.938  -0.166  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.385   0.111   0.019  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.768   0.533   0.176  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.759  -0.411   0.370  1.00  0.00           C  
HETATM   26  C19 UNL     1       9.070  -0.026   0.520  1.00  0.00           C  
HETATM   27  C20 UNL     1       9.462   1.301   0.487  1.00  0.00           C  
HETATM   28  O8  UNL     1      10.780   1.642   0.640  1.00  0.00           O  
HETATM   29  C21 UNL     1       8.463   2.226   0.293  1.00  0.00           C  
HETATM   30  O9  UNL     1       8.823   3.569   0.255  1.00  0.00           O  
HETATM   31  C22 UNL     1       7.132   1.853   0.140  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.694  -2.974  -0.202  1.00  0.00           C  
HETATM   33  O10 UNL     1       0.712  -3.786  -0.280  1.00  0.00           O  
HETATM   34  O11 UNL     1       2.966  -3.440   0.062  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.657  -1.056   0.790  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.721  -1.623   0.803  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.456  -0.899   1.748  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.997  -1.771  -1.075  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.685   0.508   0.333  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.901  -1.134  -0.870  1.00  0.00           H  
HETATM   41  H4  UNL     1     -10.154  -0.209  -0.530  1.00  0.00           H  
HETATM   42  H5  UNL     1     -10.788   2.901   1.189  1.00  0.00           H  
HETATM   43  H6  UNL     1      -7.700   3.856   1.991  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.204   2.156   1.146  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.513  -2.426  -1.075  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.495   0.382  -0.844  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.669   0.591  -2.575  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.439  -2.276  -2.058  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.309  -0.817  -2.470  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.571   1.991  -0.211  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.144  -0.956   0.056  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.533  -1.466   0.407  1.00  0.00           H  
HETATM   53  H16 UNL     1       9.867  -0.759   0.673  1.00  0.00           H  
HETATM   54  H17 UNL     1      11.096   2.601   0.621  1.00  0.00           H  
HETATM   55  H18 UNL     1       8.134   4.302   0.116  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.430   2.661  -0.006  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.547  -2.891   0.686  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.562   0.059   0.859  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.161  -1.420   1.725  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.778  -2.680   1.105  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.555  -1.419   2.592  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   38
CONECT    4    5   39
CONECT    5    6    6   12
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   10
CONECT    9   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   44
CONECT   13   14
CONECT   14   15   36   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   19   32   35
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   31
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28   29
CONECT   28   54
CONECT   29   30   31   31
CONECT   30   55
CONECT   31   56
CONECT   32   33   33   34
CONECT   34   57
CONECT   35   36   58   59
CONECT   36   37   60
CONECT   37   61
END

HMDB0034766
     RDKit          3D
1,4-Di-O-caffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.6112   -2.7304   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.6481   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.1885   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -0.0698   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620    0.4376    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -0.2054   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    0.2941   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4485    1.4938    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7045    2.0287    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408    2.1606    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5269    3.3616    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809    1.6376    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.9544   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -1.4726   -0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5722   -0.5691   -1.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2104   -0.2664   -2.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.2758   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.4917   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7311   -0.9061   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.4207   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    1.2033   -0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.9383   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    0.1111    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    0.5327    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -0.4112    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.0263    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    1.3011    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796    1.6417    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    2.2262    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    3.5686    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318    1.8527    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.9741   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.7858   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -3.4399    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.0563    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.6229    0.8034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4559   -0.8988    1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -1.7711   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    0.5085    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009   -1.1337   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1541   -0.2086   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7879    2.9007    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6999    3.8562    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    2.1560    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.4264   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.3820   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.5908   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -2.2764   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -0.8174   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.9909   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.9558    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -1.4658    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -0.7586    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956    2.6011    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    4.3018    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    2.6606   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.8915    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    0.0592    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -1.4199    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -2.6802    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.4188    2.5916 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
 15 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 32 33  2  0
 32 34  1  0
 18 35  1  0
 35 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 31 24  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  6
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 34 57  1  0
 35 58  1  0
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Di-O-caffeoylquinate	Generator
1,4-Bis-(3,4-dihydroxycinnamoyl)quinic acid	HMDB
1,4-Dicaffeoylquinic acid	HMDB
1,4-Dicaffeylquinic acid	HMDB
NSC 91529	HMDB
(1S,3R,4S,5R)-1,4-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

(1S,3R,4S,5R)-1,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-1,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

1182-34-9

SMILES

O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

InChI Key

IYXQRCXQQWUFQV-PSEXTPKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Cyclohexanol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034766)
Cytoplasm (HMDB: HMDB0034766)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034766)

Source

Exogenous

Food

Food (HMDB: HMDB0034766)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034766)

Not Available

Nutrient (HMDB: HMDB0034766)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 231 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1329 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	0.14 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.76 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.765	30932474
DeepCCS	[M-H]-	206.87	30932474
DeepCCS	[M-2H]-	240.11	30932474
DeepCCS	[M+Na]+	214.425	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Di-O-caffeoylquinic acid	O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1	7776.1	Standard polar	33892256
1,4-Di-O-caffeoylquinic acid	O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1	4384.3	Standard non polar	33892256
1,4-Di-O-caffeoylquinic acid	O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1	5028.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4910.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	4832.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4910.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O	4810.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	4814.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O	4810.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)=CC=C1O	4814.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4751.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	4630.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	4650.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4751.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4762.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4751.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4762.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O	4667.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O)C=C1O	4678.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C	4754.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O)C2)C=C1O	4680.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4762.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	4686.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O[Si](C)(C)C	4754.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4745.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4840.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4751.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4762.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O	4631.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)=CC=C1O	4649.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4745.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4530.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4644.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4530.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4542.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4644.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4656.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4686.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	4493.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O)C2)C=C1O	4516.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4530.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O[Si](C)(C)C	4570.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4644.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	4514.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	4533.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4541.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4530.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4542.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C	4570.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4566.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4584.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4685.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4582.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4566.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4595.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4686.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O)C=C1O	4602.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O)C2)C=C1O	4603.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O)C2)=CC=C1O	4617.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #35	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	4617.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4584.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4685.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4541.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4656.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4582.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4595.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4500.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4555.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4461.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4429.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4438.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4517.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4521.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4554.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O	4456.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	4460.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	4500.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4457.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4611.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O	4479.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4419.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O)C2)C=C1O	4480.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4431.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)=CC=C1O	4495.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4500.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4429.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O)C2)=CC=C1O	4495.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4438.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4419.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	4500.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4548.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4549.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4555.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4554.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C	4610.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4431.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4512.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4518.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4611.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4548.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4549.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4450.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4544.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O	4369.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)=CC=C1O	4374.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[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)C1	4418.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4495.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4450.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4415.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C	4480.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[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)C1	4416.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4419.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)C1	4415.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[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)C1	4418.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4544.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)C1	4419.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@H]2O[Si](C)(C)C)C=C1O	4365.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4371.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[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)C1	4416.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)C=C1O	4495.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@H](O[Si](C)(C)C)C2)C=C1O	4496.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C)=CC=C1O	4496.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5125.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)C1	5124.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5125.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O	5054.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	5059.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O	5054.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)=CC=C1O	5060.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5172.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O	5153.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	5163.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5172.8	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5186.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5173.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5186.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O	5195.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O)C=C1O	5203.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5215.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O)C2)C=C1O	5204.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5186.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	5214.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O[Si](C)(C)C(C)(C)C	5215.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5226.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5267.0	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5173.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5186.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O	5154.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)=CC=C1O	5163.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5226.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5230.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5290.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	5230.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	5239.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5278.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5287.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5296.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O	5278.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O)C2)C=C1O	5286.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5230.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)C2)C=C1O[Si](C)(C)C(C)(C)C	5280.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5278.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O	5285.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)=CC=C1O	5296.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5239.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	5230.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[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)C1	5239.6	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5279.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5292.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5302.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	5297.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5301.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5292.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5308.2	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5296.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O)C=C1O	5331.9	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O)C2)C=C1O	5332.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O)C2)=CC=C1O	5335.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O)=CC=C1O	5335.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5302.5	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	5297.1	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)C1	5239.7	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5287.4	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5301.3	Semi standard non polar	33892256
1,4-Di-O-caffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5308.2	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 - 1,4-Di-O-caffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-6894100000-3cc776275036e1452e7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Di-O-caffeoylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01pa-5947105000-48f4ae26dfb0f19719bf	2017-10-06	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 - 1,4-Di-O-caffeoylquinic acid 10V, Positive-QTOF	splash10-02tj-0609440000-218969ac8eca3c447140	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 20V, Positive-QTOF	splash10-06ri-0908300000-56da112fdf3b7309f1d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 40V, Positive-QTOF	splash10-070f-0912100000-086a2d351f0d8ecd09c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 10V, Negative-QTOF	splash10-0gb9-0319470000-990109b660542b831997	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 20V, Negative-QTOF	splash10-0kk9-0938200000-bb497a7bc6d677084f2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 40V, Negative-QTOF	splash10-01t9-0902000000-5be08bec609d75adc06f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0000090000-b378e9bbf66017fd276b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 20V, Negative-QTOF	splash10-0673-0529440000-2003b2a4a48754b76d17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 40V, Negative-QTOF	splash10-000i-0901100000-b35e0e1b7e8dada58276	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 10V, Positive-QTOF	splash10-044j-0914840000-577fddcfd51d555648b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 20V, Positive-QTOF	splash10-03dj-0930200000-01988e78a39b9187e866	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Di-O-caffeoylquinic acid 40V, Positive-QTOF	splash10-01rg-3921600000-38b4c7191e0ee9562793	2021-09-23	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

FDB013317

KNApSAcK ID

C00055091

Chemspider ID

22912997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845611

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 1,4-Di-O-caffeoylquinic acid (HMDB0034766)

MOL for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

3D MOL for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

3D SDF for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

3D-SDF for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

PDB for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

3D PDB for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

SMILES for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

INCHI for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

Structure for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

3D Structure for HMDB0034766 (1,4-Di-O-caffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra