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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:15 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032849

Secondary Accession Numbers

HMDB32849

Metabolite Identification

Common Name

trans-Chlorogenic acid

Description

trans-Chlorogenic acid, also known as 3-O-caffeoyl-muco-quinate, 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. trans-Chlorogenic acid has been detected, but not quantified in, fruits. This could make trans-chlorogenic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-Chlorogenic acid.

Structure

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

HMDB0032849
     RDKit          3D
trans-Chlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6850    0.3136   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.8252   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.5634   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -1.1717   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.0624   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.8037    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0505    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    2.5762    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.8160    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    1.8313   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    2.3966   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.6066   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.5114   -0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.9189   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.6591    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.6760    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.3249    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.0389    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.6989    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -0.0386    3.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.3771    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -0.1991   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -1.1673   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.7647   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -1.9499   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -2.6025   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.9112   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3879    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.5853    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    4.2081   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    1.8507   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    0.0408   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.1027   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -2.0981    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -2.4264    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.7145    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.6998    4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.2638    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.7394    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.6160   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -0.8045   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.0012   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.7400   -1.8159 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
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

  Mrv0541 05061307182D          

 25 26  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -3.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032849

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-

> <INCHI_KEY>
CWVRJTMFETXNAD-RQOWECAXSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.31710242547608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20854914523281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032849
     RDKit          3D
trans-Chlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6850    0.3136   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.8252   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.5634   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -1.1717   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.0624   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.8037    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0505    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    2.5762    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.8160    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    1.8313   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    2.3966   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.6066   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.5114   -0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.9189   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.6591    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.6760    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.3249    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.0389    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.6989    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -0.0386    3.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.3771    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -0.1991   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -1.1673   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.7647   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -1.9499   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -2.6025   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.9112   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3879    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.5853    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    4.2081   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    1.8507   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    0.0408   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.1027   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -2.0981    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -2.4264    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.7145    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.6998    4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.2638    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.7394    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.6160   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -0.8045   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.0012   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.7400   -1.8159 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
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.543  -4.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.359  -3.368   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.266  -6.033   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.820  -5.926   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   13                                                       
CONECT    5    8   10                                                       
CONECT    6   11   16                                                       
CONECT    7   12   16                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3   10   17                                                  
CONECT   10    5    9   18                                                  
CONECT   11    6   14   19                                                  
CONECT   12    7   14   25                                                  
CONECT   13    4   20   25                                                  
CONECT   14   11   12   21                                                  
CONECT   15   16   22   23                                                  
CONECT   16    6    7   15   24                                             
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0032849
HETATM    1  O1  UNL     1       0.685   0.314  -0.155  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.833  -0.825  -0.598  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.985  -1.563  -0.987  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.198  -1.172  -0.896  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.694   0.062  -0.376  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.199   0.804   0.640  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.730   2.050   0.940  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.775   2.576   0.223  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.320   3.816   0.504  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.299   1.831  -0.818  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.363   2.397  -1.523  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.792   0.607  -1.130  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.402  -1.511  -0.736  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.633  -0.919  -0.393  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.371  -1.659   0.673  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.347  -0.676   1.328  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.472  -1.325   1.793  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.667   0.039   2.437  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.612   0.699   2.220  1.00  0.00           O  
HETATM   20  O7  UNL     1      -3.219  -0.039   3.701  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.711   0.377   0.294  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.850  -0.199  -1.081  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.850  -1.167  -1.037  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.543  -0.765  -1.593  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.806  -1.950  -2.232  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.785  -2.602  -1.420  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.980  -1.911  -1.279  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.426   0.388   1.297  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.287   2.585   1.757  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.090   4.208  -0.020  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.744   1.851  -2.284  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.216   0.041  -1.948  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.417   0.103  -0.029  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.737  -2.098   1.455  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.018  -2.426   0.168  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.378  -1.715   2.679  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.177   0.700   4.385  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.050   1.264   0.336  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.733   0.739   0.592  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.201   0.616  -1.747  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.748  -0.805  -1.072  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.074   0.001  -2.248  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.384  -2.740  -1.816  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   24   33
CONECT   15   16   34   35
CONECT   16   17   18   21
CONECT   17   36
CONECT   18   19   19   20
CONECT   20   37
CONECT   21   22   38   39
CONECT   22   23   24   40
CONECT   23   41
CONECT   24   25   42
CONECT   25   43
END

HMDB0032849
     RDKit          3D
trans-Chlorogenic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6850    0.3136   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.8252   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.5634   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -1.1717   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.0624   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.8037    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.0505    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    2.5762    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.8160    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    1.8313   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    2.3966   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.6066   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.5114   -0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.9189   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.6591    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.6760    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.3249    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.0389    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.6989    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -0.0386    3.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.3771    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -0.1991   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -1.1673   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.7647   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -1.9499   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -2.6025   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.9112   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.3879    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.5853    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    4.2081   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    1.8507   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    0.0408   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.1027   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -2.0981    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -2.4264    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.7145    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.6998    4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.2638    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.7394    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.6160   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -0.8045   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.0012   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.7400   -1.8159 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
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  5  1  0
 24 14  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
trans-Chlorogenate	Generator
3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate	HMDB
3-O-Caffeoyl-muco-quinate	HMDB

Chemical Formula

C₁₆H₁₈O₉

Average Molecular Weight

354.3087

Monoisotopic Molecular Weight

354.095082174

IUPAC Name

3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-

InChI Key

CWVRJTMFETXNAD-RQOWECAXSA-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
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Fatty acyl
Hydroxy acid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha-hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
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: HMDB0032849)
Cytoplasm (HMDB: HMDB0032849)

Source

Exogenous

Exogenous (HMDB: HMDB0032849)

Food

Coffee and coffee product

Coffee

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

Coffee and coffee products (FooDB: FOOD00861)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.44 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.23 m³·mol⁻¹	ChemAxon
Polarizability	33.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.567	30932474
DeepCCS	[M-H]-	176.209	30932474
DeepCCS	[M-2H]-	210.372	30932474
DeepCCS	[M+Na]+	186.19	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-Chlorogenic acid	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O	5508.6	Standard polar	33892256
trans-Chlorogenic acid	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O	3251.6	Standard non polar	33892256
trans-Chlorogenic acid	OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O	3351.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-Chlorogenic acid,1TMS,isomer #1	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O	3371.7	Semi standard non polar	33892256
trans-Chlorogenic acid,1TMS,isomer #2	C[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3431.6	Semi standard non polar	33892256
trans-Chlorogenic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O	3375.3	Semi standard non polar	33892256
trans-Chlorogenic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O	3386.6	Semi standard non polar	33892256
trans-Chlorogenic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C1	3375.8	Semi standard non polar	33892256
trans-Chlorogenic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3367.0	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #1	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O	3359.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3249.2	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O	3291.2	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C	3349.9	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3248.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O	3291.0	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3298.6	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3279.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O	3281.3	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O	3285.0	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #5	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	3370.3	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3355.2	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #7	C[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C1	3377.5	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O	3342.4	Semi standard non polar	33892256
trans-Chlorogenic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O	3347.7	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3232.9	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3235.3	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3245.6	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3165.1	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3178.2	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O	3222.4	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC=C1O	3232.6	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C	3273.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3143.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3188.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3240.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O	3218.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3133.1	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC=C1O	3232.4	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #4	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	3320.3	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3133.2	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3147.2	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3218.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3230.6	Semi standard non polar	33892256
trans-Chlorogenic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3222.0	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3106.0	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3183.0	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3107.9	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3129.3	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3162.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3218.8	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3131.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	3126.0	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3195.6	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3185.2	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	3224.7	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3194.5	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1(O)CC(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)C1	3139.4	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1(O)CC(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)C1	3085.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1(O)CC(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)C1	3100.3	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(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)C1	3136.2	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(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)C1	3085.2	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(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)C1	3106.2	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3202.5	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O)CC(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)C1	3109.8	Semi standard non polar	33892256
trans-Chlorogenic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3138.2	Semi standard non polar	33892256
trans-Chlorogenic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(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)C1	3145.2	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O	3647.4	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3683.2	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC=C1O	3673.8	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O	3674.7	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C1	3654.2	Semi standard non polar	33892256
trans-Chlorogenic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3660.7	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O	3814.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3815.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3824.4	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3865.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3822.4	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3838.0	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3793.4	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3787.2	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3836.3	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3828.8	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3852.6	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3836.9	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)/C=C\C1=CC=C(O)C(O)=C1	3829.0	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O	3856.6	Semi standard non polar	33892256
trans-Chlorogenic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC=C1O	3854.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3891.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3964.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1	3893.0	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3944.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3930.7	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3983.4	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3967.5	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3998.3	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3893.8	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(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)C1	3938.9	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3956.4	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3992.1	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3907.6	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3974.5	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3949.6	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	3906.9	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	3893.5	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	3878.9	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3976.3	Semi standard non polar	33892256
trans-Chlorogenic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3961.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(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)C1	4072.0	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(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	4085.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	4051.9	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	4042.2	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(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)C1	4074.3	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4111.7	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(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)C1	4041.2	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(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)C1	4064.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(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)C1	4011.6	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4129.6	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	4118.2	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4116.9	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	4048.5	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	4054.1	Semi standard non polar	33892256
trans-Chlorogenic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(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)C1	4043.7	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 - trans-Chlorogenic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9424000000-5a5e7a151673f74acf94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Chlorogenic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-2553098000-043a65dca50348d59b7f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Chlorogenic acid 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 - trans-Chlorogenic acid 10V, Positive-QTOF	splash10-0a4i-0918000000-3ee17b66f5461b5349a2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Positive-QTOF	splash10-03g3-0902000000-adb0080c997613268656	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Positive-QTOF	splash10-004j-1900000000-837dabfad86490278224	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Negative-QTOF	splash10-0zfu-0519000000-d321b79970ee8839fc24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Negative-QTOF	splash10-06vm-1922000000-410b2ca167dfdb9d0a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Negative-QTOF	splash10-0002-0900000000-090aec697972e64791aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Positive-QTOF	splash10-0bti-0319000000-f2be5ce8d8654fa3771e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Positive-QTOF	splash10-03di-0901000000-0e7ea763ee9c4c4155f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Positive-QTOF	splash10-01p2-2900000000-ff02789f0419a49d4303	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 10V, Negative-QTOF	splash10-0udl-0908000000-16e18574e3a75ade1b32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 20V, Negative-QTOF	splash10-0076-0911000000-7503666e66f79a050371	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Chlorogenic acid 40V, Negative-QTOF	splash10-000i-3911000000-530c50c57c4fc63cab3e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

570

FooDB ID

FDB011810

KNApSAcK ID

Not Available

Chemspider ID

21427391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25210304

PDB ID

Not Available

ChEBI ID

175533

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for trans-Chlorogenic acid (HMDB0032849)

MOL for HMDB0032849 (trans-Chlorogenic acid)

3D MOL for HMDB0032849 (trans-Chlorogenic acid)

3D SDF for HMDB0032849 (trans-Chlorogenic acid)

3D-SDF for HMDB0032849 (trans-Chlorogenic acid)

PDB for HMDB0032849 (trans-Chlorogenic acid)

3D PDB for HMDB0032849 (trans-Chlorogenic acid)

SMILES for HMDB0032849 (trans-Chlorogenic acid)

INCHI for HMDB0032849 (trans-Chlorogenic acid)

Structure for HMDB0032849 (trans-Chlorogenic acid)

3D Structure for HMDB0032849 (trans-Chlorogenic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra