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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:26:07 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240477

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Caffeoylquinic acid

Description

5-Caffeoylquinic acid, also known as neochlorogenate or caffeoyl 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. 5-Caffeoylquinic acid has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fruits, pears (Pyrus communis), and robusta coffees (Coffea canephora). This could make 5-caffeoylquinic acid a potential biomarker for the consumption of these foods. 5-Caffeoylquinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 5-Caffeoylquinic acid.

Structure

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


  Mrv1652310081920262D          

 30 31  0  0  1  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -5.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   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  6  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  6  0  0  0
 20 13  2  0  0  0  0
 14 21  1  6  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 16 24  1  1  0  0  0
 12 25  1  1  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 27  4  1  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 14 30  1  6  0  0  0
M  END

HMDB0240477
     RDKit          3D
5-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6428    1.3991    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.7391    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.1039    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.1926    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.0026    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.7738   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -2.5035   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.4990   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -3.2608   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -1.7115    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.6825    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.9800    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.8911    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    1.6544    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936    0.7172    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.0587    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3236   -0.6620   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.1045    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -0.7514    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -2.4341    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    0.8005   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    2.1261   -1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126    3.0311   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    2.6501    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7537    3.6869   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6676   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.4049    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8029   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -3.1239   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -3.2021   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.1387    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.3623    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    2.1776    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.3482    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0093    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.5748   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -2.9377   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.9016   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.2463   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.1133   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    3.2372   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    3.2123    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.1846   -1.1133 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  6
 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  1
 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  6
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END


  Mrv1652310081920262D          

 30 31  0  0  1  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -5.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -3.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   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  6  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  6  0  0  0
 20 13  2  0  0  0  0
 14 21  1  6  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 16 24  1  1  0  0  0
 12 25  1  1  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 27  4  1  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 14 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240477

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)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+/t11-,12-,14+,16-/m1/s1

> <INCHI_KEY>
CWVRJTMFETXNAD-NXLLHMKUSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11854824161928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4S,5R)-3-{[(2E)-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>
164.75

> <JCHEM_REFRACTIVITY>
83.2347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neochlorogenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240477
     RDKit          3D
5-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6428    1.3991    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.7391    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.1039    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.1926    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.0026    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.7738   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -2.5035   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.4990   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -3.2608   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -1.7115    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.6825    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.9800    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.8911    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    1.6544    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936    0.7172    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.0587    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3236   -0.6620   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.1045    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -0.7514    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -2.4341    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    0.8005   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    2.1261   -1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126    3.0311   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    2.6501    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7537    3.6869   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6676   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.4049    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8029   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -3.1239   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -3.2021   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.1387    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.3623    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    2.1776    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.3482    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0093    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.5748   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -2.9377   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.9016   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.2463   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.1133   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    3.2372   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    3.2123    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.1846   -1.1133 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  6
 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  1
 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  6
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.852  -8.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  -7.700   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      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.575  -9.596   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.313  -8.182   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.129  -6.984   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      12.003  -0.770   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.002   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8   26                                                  
CONECT    3    1    9                                                       
CONECT    4    2   13   27                                                  
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   28                                             
CONECT   12    7   14   25   29                                             
CONECT   13    4   20   25                                                  
CONECT   14   11   12   21   30                                             
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                                                       
CONECT   26    2                                                            
CONECT   27    4                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0240477
HETATM    1  O1  UNL     1       0.643   1.399   1.777  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.372   0.739   0.747  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.374  -0.104   0.105  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.592  -0.193   0.593  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.666  -1.003   0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.539  -1.774  -1.077  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.626  -2.504  -1.523  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.856  -2.499  -0.901  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.921  -3.261  -1.401  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.972  -1.712   0.225  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.207  -1.683   0.882  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.896  -0.980   0.679  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.909   0.891   0.312  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.916   1.654   0.844  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.994   0.717   1.383  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.471  -0.059   0.189  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.324  -0.662  -0.377  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.398  -1.104   0.674  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.473  -0.751   1.208  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.067  -2.434   0.532  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.073   0.801  -0.878  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.472   2.126  -1.080  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.513   3.031  -1.406  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.603   2.650   0.011  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.754   3.687  -0.445  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.133  -0.668  -0.780  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.771   0.405   1.493  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.583  -1.803  -1.595  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.536  -3.124  -2.409  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.790  -3.202  -0.887  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.379  -1.139   1.705  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.013  -0.362   1.575  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.512   2.178   1.754  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.823   1.348   1.778  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.604   0.009   2.124  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.193  -1.575  -0.078  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.091  -2.938  -0.342  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.169   0.902  -0.618  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.086   0.246  -1.855  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.837   2.113  -2.016  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.984   3.237  -0.551  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.290   3.212   0.712  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.315   4.185  -1.113  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

HMDB0240477
     RDKit          3D
5-Caffeoylquinic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6428    1.3991    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.7391    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.1039    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.1926    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.0026    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.7738   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -2.5035   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.4990   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -3.2608   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -1.7115    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.6825    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.9800    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.8911    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    1.6544    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936    0.7172    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.0587    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3236   -0.6620   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -1.1045    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -0.7514    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -2.4341    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    0.8005   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    2.1261   -1.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126    3.0311   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    2.6501    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7537    3.6869   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6676   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.4049    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8029   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -3.1239   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -3.2021   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.1387    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.3623    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    2.1776    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.3482    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.0093    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.5748   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -2.9377   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.9016   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.2463   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.1133   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    3.2372   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    3.2123    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.1846   -1.1133 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  6
 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  1
 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  6
 23 41  1  0
 24 42  1  1
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid	ChEBI
Caffeoyl quinic acid	ChEBI
Neochlorogenate	ChEBI
Neochlorogenic acid	ChEBI
trans-5-O-Caffeoyl-D-quinate	ChEBI
trans-Neochlorogenic acid	ChEBI
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate	Generator
Caffeoyl quinate	Generator
trans-5-O-Caffeoyl-D-quinic acid	Generator
trans-Neochlorogenate	Generator
5-Caffeoylquinate	Generator
5-O-Caffeoylquinic acid	HMDB
5'-O-Caffeoylquinic acid	HMDB

Chemical Formula

C₁₆H₁₈O₉

Average Molecular Weight

354.3087

Monoisotopic Molecular Weight

354.095082174

IUPAC Name

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

Traditional Name

neochlorogenic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)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+/t11-,12-,14+,16-/m1/s1

InChI Key

CWVRJTMFETXNAD-NXLLHMKUSA-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

cinnamate ester (CHEBI:16384 )
cyclitol carboxylic acid (CHEBI:16384 )
Caffeate derivatives (C17147 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240477)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	33.12 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]+	181.213	30932474
DeepCCS	[M-H]-	179.318	30932474
DeepCCS	[M-2H]-	212.558	30932474
DeepCCS	[M+Na]+	187.808	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.95 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6414 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1015.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	291.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	616.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	148.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1023.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	486.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	261.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	327.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Caffeoylquinic acid	[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O	5162.6	Standard polar	33892256
5-Caffeoylquinic acid	[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O	2849.1	Standard non polar	33892256
5-Caffeoylquinic acid	[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O	3182.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Caffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	3212.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	3208.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3262.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	3235.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3231.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3192.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	3174.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3184.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	3226.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3216.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3144.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C	3218.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3133.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3115.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3169.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3155.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3182.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	3161.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3099.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3152.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3136.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3074.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3140.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3052.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3113.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3111.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3058.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3041.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3102.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3115.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3113.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C	3174.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	3142.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3075.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3139.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3146.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3085.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3068.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3080.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3130.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3154.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3076.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3148.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3056.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	3062.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3117.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3051.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@]1(O[Si](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@H](O[Si](C)(C)C)C1	3092.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	3082.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3085.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	3142.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3151.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3149.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3090.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3070.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3082.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	3109.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3116.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	3120.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3176.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3114.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3105.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1	3164.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	3476.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	3471.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3503.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	3470.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3483.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3493.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	3649.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3642.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	3630.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	3638.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3600.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C(C)(C)C	3647.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3597.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3634.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	3662.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3651.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3674.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	3641.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3631.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	3654.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3643.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3784.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3829.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3787.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	3828.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3840.9	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3794.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3788.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3824.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3765.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	3768.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C(C)(C)C	3801.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	3836.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1	3745.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3848.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3814.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3790.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3787.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3793.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3837.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3845.4	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3972.2	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4007.8	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3973.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3974.1	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4012.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1	3953.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(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)[C@H](O[Si](C)(C)C(C)(C)C)C1	3922.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3977.5	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3967.6	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4017.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4009.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4020.0	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1	3968.3	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1	3958.7	Semi standard non polar	33892256
5-Caffeoylquinic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3972.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5-Caffeoylquinic acid GC-MS (6 TMS)	splash10-0a4i-2779000000-05b2fc59f56f79049968	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Caffeoylquinic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 50V, Negative-QTOF	splash10-000l-0900000000-5ab6455873264462bceb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOF	splash10-000f-0900000000-cda19179fe6c6b526bab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOF	splash10-002f-0901000000-893cb76037debb93b2ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 30V, Negative-QTOF	splash10-002f-0900000000-ca261c56261936391ff5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOF	splash10-0udi-0109000000-5de1931e7418f0c537ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 50V, Positive-QTOF	splash10-03dr-0900000000-de7078adddab10dc09ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOF	splash10-03di-0900000000-105a6e539cf0d57bb256	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-1b705a6715ed1c6c3c4e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOF	splash10-03di-0900000000-8c0991eea696d59be2f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Caffeoylquinic acid 30V, Positive-QTOF	splash10-03di-0900000000-06335c33e4d64583bd46	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOF	splash10-0a4i-0918000000-3ee17b66f5461b5349a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOF	splash10-03g3-0902000000-adb0080c997613268656	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOF	splash10-004j-1900000000-837dabfad86490278224	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOF	splash10-0zfu-0519000000-d321b79970ee8839fc24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOF	splash10-06vm-1922000000-410b2ca167dfdb9d0a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOF	splash10-0002-0900000000-090aec697972e64791aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Negative-QTOF	splash10-0udl-0907000000-7552557c59dc3f71d17e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Negative-QTOF	splash10-0f76-0912000000-2007c2339d38311de146	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Negative-QTOF	splash10-000l-2901000000-8f60dc3d397918e40c71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 10V, Positive-QTOF	splash10-0a4i-0905000000-558b49c195cd84c2bb62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-a3bfaab2ee36f5805f06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Caffeoylquinic acid 40V, Positive-QTOF	splash10-02ib-2900000000-d93b9afe7d5384280f4d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Caffeoylquinic acid

METLIN ID

Not Available

PubChem Compound

5280633

PDB ID

Not Available

ChEBI ID

16384

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1304761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Caffeoylquinic acid (HMDB0240477)

MOL for HMDB0240477 (5-Caffeoylquinic acid)

3D MOL for HMDB0240477 (5-Caffeoylquinic acid)

3D SDF for HMDB0240477 (5-Caffeoylquinic acid)

3D-SDF for HMDB0240477 (5-Caffeoylquinic acid)

PDB for HMDB0240477 (5-Caffeoylquinic acid)

3D PDB for HMDB0240477 (5-Caffeoylquinic acid)

SMILES for HMDB0240477 (5-Caffeoylquinic acid)

INCHI for HMDB0240477 (5-Caffeoylquinic acid)

Structure for HMDB0240477 (5-Caffeoylquinic acid)

3D Structure for HMDB0240477 (5-Caffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra