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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:43 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030093

Secondary Accession Numbers

HMDB30093

Metabolite Identification

Common Name

1,5-Dicaffeoylquinic acid

Description

1,5-Dicaffeoylquinic acid, also known as cynarin, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 1,5-Dicaffeoylquinic acid has been detected, but not quantified in, a few different foods, such as cardoons (Cynara cardunculus), fennels (Foeniculum vulgare), and globe artichokes (Cynara scolymus). This could make 1,5-dicaffeoylquinic acid a potential biomarker for the consumption of these foods. 1,5-Dicaffeoylquinic 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 1,5-Dicaffeoylquinic acid.

Structure

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


  Mrv1652310041911462D          

 37 39  0  0  1  0            999 V2000
    6.1334   -3.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4160   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -3.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -3.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.2378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1334   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -4.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -3.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -4.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -3.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  2  0  0  0  0
  1 13  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  2  0  0  0  0
  3  6  1  0  0  0  0
 26 32  1  0  0  0  0
  3  7  1  6  0  0  0
 27 33  1  0  0  0  0
  4  8  1  0  0  0  0
 29 34  1  0  0  0  0
  8  9  1  1  0  0  0
 34 35  2  0  0  0  0
  8 10  1  6  0  0  0
 35 36  1  0  0  0  0
 36 10  1  0  0  0  0
  9 11  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0030093
     RDKit          3D
1,5-Dicaffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1913   -2.9938    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8994    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -1.6975   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.5823   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -0.3189   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -1.2272   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -0.9578   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    0.2525   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393    0.5015   -4.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585    1.1916   -3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    2.4189   -3.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.8936   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9458    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.1929    2.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0625    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7413    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2883   -0.4054    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.2274    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.3826    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7980   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    0.4094   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    0.8903   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    2.1872   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    2.7095   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    1.9435   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061    2.4319   -3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.6558   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -0.1034   -3.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1433   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.9414    3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4305    3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -2.5192    2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.4261    3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.9688    2.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7207    2.0809    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.1761    3.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7415    0.2737    3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.4858   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.1903   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -2.1813   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.7163   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    1.3505   -4.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    3.1504   -3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.6396   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -2.2249    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.9877    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.2494    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.4750   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0430    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    2.8036   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    3.7217   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    3.3679   -3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.0433   -3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -0.8845   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -2.1841    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6422    1.2443    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.2396    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    2.6880    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.6150    4.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.3132    3.7941 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 16 30  1  0
 30 31  2  0
 30 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 29 22  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  1
 15 46  1  0
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 20 48  1  0
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 29 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END


  Mrv1652310041911462D          

 37 39  0  0  1  0            999 V2000
    6.1334   -3.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4160   -3.4788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8473   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -3.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -3.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.2378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1334   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -4.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8045   -3.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -4.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9589   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -3.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
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 19 21  2  0  0  0  0
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  1 13  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  2  0  0  0  0
  3  6  1  0  0  0  0
 26 32  1  0  0  0  0
  3  7  1  6  0  0  0
 27 33  1  0  0  0  0
  4  8  1  0  0  0  0
 29 34  1  0  0  0  0
  8  9  1  1  0  0  0
 34 35  2  0  0  0  0
  8 10  1  6  0  0  0
 35 36  1  0  0  0  0
 36 10  1  0  0  0  0
  9 11  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030093

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

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

> <INCHI_KEY>
YDDUMTOHNYZQPO-RVXRWRFUSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19106905998916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.158230316666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907564069574317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
126.76419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cynarine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030093
     RDKit          3D
1,5-Dicaffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1913   -2.9938    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8994    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -1.6975   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.5823   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -0.3189   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -1.2272   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -0.9578   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    0.2525   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393    0.5015   -4.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585    1.1916   -3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    2.4189   -3.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.8936   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9458    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.1929    2.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0625    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7413    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2883   -0.4054    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.2274    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.3826    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7980   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    0.4094   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    0.8903   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    2.1872   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    2.7095   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    1.9435   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061    2.4319   -3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.6558   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -0.1034   -3.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1433   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.9414    3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4305    3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -2.5192    2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.4261    3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.9688    2.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7207    2.0809    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.1761    3.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7415    0.2737    3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.4858   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.1903   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -2.1813   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.7163   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    1.3505   -4.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    3.1504   -3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.6396   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -2.2249    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.9877    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.2494    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.4750   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0430    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    2.8036   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    3.7217   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    3.3679   -3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.0433   -3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -0.8845   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -2.1841    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    0.1464    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.2443    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.2396    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    2.6880    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.6150    4.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.3132    3.7941 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 16 30  1  0
 30 31  2  0
 30 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 29 22  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

HEADER    PROTEIN                                 04-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-OCT-19         0                                  
HETATM    1  C   UNK     0      11.449  -7.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.782  -6.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.110  -6.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.782  -4.947   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.114  -7.258   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.110  -4.947   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.856  -7.358   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.449  -4.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.449  -2.631   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.947  -3.164   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.788  -1.867   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.116  -1.861   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.451  -8.799   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.367  -8.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.041  -7.364   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.367  -9.680   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.715  -8.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.375  -7.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.042  -8.147   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.368  -5.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.703  -7.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.029  -5.060   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.696  -5.831   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.631  -8.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.642  -5.073   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.790  -1.838   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.790  -3.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.128  -4.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.451  -3.373   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.451  -1.838   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.128  -1.070   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.463  -1.069   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.463  -4.141   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.779  -4.139   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.114  -3.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.442  -4.137   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.443  -5.672   0.000  0.00  0.00           O+0
CONECT    1   13    2    3                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8                                                       
CONECT    5    2                                                            
CONECT    6    8    3                                                       
CONECT    7   14    3                                                       
CONECT    8    6    4    9   10                                             
CONECT    9   12    8   11                                                  
CONECT   10    8   36                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    1                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23   24                                                  
CONECT   22   20   23                                                       
CONECT   23   21   25   22                                                  
CONECT   24   21                                                            
CONECT   25   23                                                            
CONECT   26   27   31   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   10   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0030093
HETATM    1  O1  UNL     1       3.191  -2.994   1.537  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.274  -1.899   0.923  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.383  -1.698  -0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.530  -0.582  -0.707  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.597  -0.319  -1.663  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.585  -1.227  -1.969  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.599  -0.958  -2.887  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.622   0.252  -3.513  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.639   0.502  -4.423  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.659   1.192  -3.242  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.710   2.419  -3.898  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.669   0.894  -2.328  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.329  -0.946   1.174  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.276  -1.193   2.110  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.012  -1.062   1.363  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.205  -0.741   2.215  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.288  -0.405   1.371  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.847  -1.227   0.431  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.411  -2.383   0.257  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.982  -0.798  -0.417  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.490   0.409  -0.284  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.607   0.890  -1.089  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.080   2.187  -0.877  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.125   2.709  -1.593  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.741   1.944  -2.559  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.806   2.432  -3.311  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.292   0.656  -2.789  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.922  -0.103  -3.764  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.231   0.143  -2.052  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.651  -1.941   3.001  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.843  -2.430   3.833  1.00  0.00           O  
HETATM   32  O10 UNL     1      -2.901  -2.519   2.844  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.927   0.426   3.121  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.480   0.969   2.910  1.00  0.00           C  
HETATM   35  O11 UNL     1       0.721   2.081   3.678  1.00  0.00           O  
HETATM   36  C25 UNL     1       1.425  -0.176   3.217  1.00  0.00           C  
HETATM   37  O12 UNL     1       2.742   0.274   3.247  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.101  -2.486  -0.192  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.797   0.190  -0.529  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.609  -2.181  -1.508  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.369  -1.716  -3.099  1.00  0.00           H  
HETATM   42  H5  UNL     1       8.756   1.350  -4.940  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.036   3.150  -3.746  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.906   1.640  -2.114  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.386  -2.225   2.544  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.192  -1.988   0.776  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.056  -0.249   0.582  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.395  -1.475  -1.146  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.026   1.043   0.473  1.00  0.00           H  
HETATM   50  H13 UNL     1      -5.600   2.804  -0.114  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.485   3.722  -1.420  1.00  0.00           H  
HETATM   52  H15 UNL     1      -9.115   3.368  -3.128  1.00  0.00           H  
HETATM   53  H16 UNL     1      -7.589  -1.043  -3.927  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.902  -0.884  -2.263  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.725  -2.184   3.298  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.985   0.146   4.197  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.642   1.244   2.922  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.638   1.240   1.846  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.385   2.688   3.263  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.226  -0.615   4.217  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.323  -0.313   3.794  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   38
CONECT    4    5   39
CONECT    5    6    6   12
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   10
CONECT    9   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   44
CONECT   13   14
CONECT   14   15   36   45
CONECT   15   16   46   47
CONECT   16   17   30   33
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   48
CONECT   21   22   49
CONECT   22   23   23   29
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   27
CONECT   26   52
CONECT   27   28   29   29
CONECT   28   53
CONECT   29   54
CONECT   30   31   31   32
CONECT   32   55
CONECT   33   34   56   57
CONECT   34   35   36   58
CONECT   35   59
CONECT   36   37   60
CONECT   37   61
END

HMDB0030093
     RDKit          3D
1,5-Dicaffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1913   -2.9938    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8994    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -1.6975   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.5823   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -0.3189   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -1.2272   -1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -0.9578   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    0.2525   -3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6393    0.5015   -4.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585    1.1916   -3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    2.4189   -3.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.8936   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9458    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.1929    2.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0123   -1.0625    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.7413    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2883   -0.4054    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.2274    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.3826    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7980   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    0.4094   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069    0.8903   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    2.1872   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    2.7095   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    1.9435   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8061    2.4319   -3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.6558   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -0.1034   -3.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.1433   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.9414    3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4305    3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -2.5192    2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.4261    3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.9688    2.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7207    2.0809    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.1761    3.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7415    0.2737    3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -2.4858   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.1903   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -2.1813   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.7163   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    1.3505   -4.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    3.1504   -3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.6396   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -2.2249    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.9877    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.2494    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.4750   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0430    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    2.8036   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    3.7217   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1152    3.3679   -3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -1.0433   -3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -0.8845   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -2.1841    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    0.1464    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.2443    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.2396    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    2.6880    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.6150    4.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.3132    3.7941 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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 16 30  1  0
 30 31  2  0
 30 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 12  5  1  0
 36 14  1  0
 29 22  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
 36 60  1  1
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cynarin	ChEBI
1,5-Dicaffeoylquinate	Generator
1,5-Di-O-caffeoylquinic acid	HMDB
Cinarine	HMDB
Cynarine	HMDB
1,3-Dicaffeoylquinate	Generator
Cinarin	MeSH
Cynarix	MeSH
Listrocol	MeSH
Phemocil	MeSH
1,5-Dicaffeoylquinic acid	MeSH
Nivellipid	MeSH
Cinarina	MeSH
Cynarin, (1alpha,3alpha,4alpha,5beta)-isomer	MeSH
1-Carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate)	MeSH
Cynarex	MeSH
Listricol	MeSH

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

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

Traditional Name

cynarine

CAS Registry Number

30964-13-7

SMILES

O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

quinic acid (CHEBI:520 )
alkyl caffeate ester (CHEBI:520 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030093)
Cytoplasm (HMDB: HMDB0030093)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030093)

Source

Endogenous

Endogenous (HMDB: HMDB0030093)

Plant

Plant (HMDB: HMDB0030093)

Exogenous

Food

Food (HMDB: HMDB0030093)

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)
Cardoon (FooDB: FOOD00319)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Process

Not Available

Role

Biological role

anti bacterial (HMDB: HMDB0030093)
anti dyspeptic (HMDB: HMDB0030093)
anti lipolytic (HMDB: HMDB0030093)
anti staphylococcic (HMDB: HMDB0030093)
anti streptococcic (HMDB: HMDB0030093)
anti sunburn (HMDB: HMDB0030093)
cholagogue (HMDB: HMDB0030093)
choleretic (HMDB: HMDB0030093)
cholesterolytic (HMDB: HMDB0030093)
central nervous system active (HMDB: HMDB0030093)
collagen-sparing (HMDB: HMDB0030093)
cytoprotective (HMDB: HMDB0030093)
hepatoprotective (HMDB: HMDB0030093)
hepatotonic (HMDB: HMDB0030093)
hyperemic (HMDB: HMDB0030093)
hypocholesterolemic (HMDB: HMDB0030093)
hypolipidemic (HMDB: HMDB0030093)
hypotriglyceridemic (HMDB: HMDB0030093)
lipolytic (HMDB: HMDB0030093)
sweetening agent (HMDB: HMDB0030093)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

diuretic (HMDB: HMDB0030093)
hepatoprotective agent (HMDB: HMDB0030093)
sweetening agent (HMDB: HMDB0030093)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0030093)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	819.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1329 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.640 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.76 m³·mol⁻¹	ChemAxon
Polarizability	50.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.118	30932474
DeepCCS	[M-H]-	203.223	30932474
DeepCCS	[M-2H]-	236.462	30932474
DeepCCS	[M+Na]+	210.752	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5-Dicaffeoylquinic acid	O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	7852.4	Standard polar	33892256
1,5-Dicaffeoylquinic acid	O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	4448.3	Standard non polar	33892256
1,5-Dicaffeoylquinic acid	O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O	5030.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-Dicaffeoylquinic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	4886.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	4831.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	4825.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	4884.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O	4832.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O	4826.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4855.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O	4712.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	4708.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	4762.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2)C=C1O	4672.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	4679.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4666.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4718.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O	4708.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O	4718.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4718.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4652.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4725.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C	4763.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4667.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	4731.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	4712.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4724.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C	4801.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	4663.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	4671.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4651.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	4504.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	4504.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	4519.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	4616.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	4613.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	4648.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4626.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	4581.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4469.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	4546.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)C=C1O	4581.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	4530.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4482.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	4562.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)=CC=C1O	4589.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4507.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4573.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4650.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4484.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2)C=C1O	4564.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	4589.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #29	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4495.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O	4547.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4575.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #31	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4520.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4507.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C	4650.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4519.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4573.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O	4613.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4648.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	4519.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	4545.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4559.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4626.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[Si](C)(C)C)C1	4478.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O[Si](C)(C)C	4592.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4405.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4417.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4447.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	4503.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4529.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4512.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)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	4477.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)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	4444.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	4447.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4395.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4591.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4453.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	4532.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	4560.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4414.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4453.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)C=C1O	4533.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4423.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4459.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #29	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2)=CC=C1O	4542.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4407.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](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	4478.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4460.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4425.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4542.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4434.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	4479.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4444.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	4521.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	4495.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C)C2)C=C1O	4521.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O	4505.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,4TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4529.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](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	4396.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4489.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4402.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4366.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](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	4373.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)=CC=C1O	4488.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)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	4446.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C1	4415.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	4468.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4531.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)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	4415.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](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	4403.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](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	4418.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C1	4419.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C[C@@H](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	4447.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4398.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4362.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C[C@@H](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	4367.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	4486.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	4520.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,5TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2)C=C1O	4486.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O	5103.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	5068.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	5067.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	5110.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O	5067.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O	5068.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5134.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5147.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5158.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5193.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O	5158.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	5158.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5163.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5170.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O	5158.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)=CC=C1O	5169.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5211.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5155.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5160.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C(C)(C)C	5193.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5162.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	5206.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	5147.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5160.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H]1O[Si](C)(C)C(C)(C)C	5246.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	5153.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	5158.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5154.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](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	5205.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	5205.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	5212.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](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	5275.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(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	5258.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(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	5271.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(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	5265.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)C=C1O	5272.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5238.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5282.8	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O	5272.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	5268.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	5244.7	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5287.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2)=CC=C1O	5273.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](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	5213.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](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	5262.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(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	5278.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5245.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2)C=C1O	5288.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	5274.1	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	5253.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5273.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5292.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@H](O)[C@H](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	5220.3	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5214.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2)C=C1O[Si](C)(C)C(C)(C)C	5279.4	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5220.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1	5262.9	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O	5259.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2)C=C1O[Si](C)(C)C(C)(C)C	5271.6	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C[C@@H](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	5213.0	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	5272.2	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5278.5	Semi standard non polar	33892256
1,5-Dicaffeoylquinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@]2(C(=O)O)C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2)=CC=C1O	5265.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Dicaffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-8592200000-bf336f61df2036277f1e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Dicaffeoylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1945103000-92e839d6fb722a93bc0b	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 30V, Positive-QTOF	splash10-03di-0900000000-6d52c792575df3ea7dbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-03dj-0903430000-a18151ab89b9b110f44c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-03di-0900000000-54c323557c7357c35524	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0900000000-1644d35ec69323eaa8a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-0uxr-0209050000-0f31371ea7d416714594	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 30V, Negative-QTOF	splash10-0ufu-0904000000-2f7077d091afe3599b4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0000090000-ae962c3fd60e067196d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 50V, Positive-QTOF	splash10-03di-0900000000-51963ffb91ade18e9c29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 50V, Negative-QTOF	splash10-002o-0900000000-f36e70eb02306a828238	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-002f-0900000000-cf7b0f27cf2a176d6f0e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-02tj-0709640000-93a124ca1ee347170ee5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-000i-0907300000-c1b3f5ea82ad93560c14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-024u-0902200000-aeb4454f422056c292f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-0gb9-0419580000-83812afaf2e5ea383af6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-0r99-0729300000-eba47ae47a52917059ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-06vi-0915000000-c68bce1e5294ad4dca56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Positive-QTOF	splash10-03xs-0905430000-e56ccef26012aa1a2752	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Positive-QTOF	splash10-03di-0901100000-039532264a956bcc1b1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Positive-QTOF	splash10-0409-1900200000-b1fdfb3ba1ae534a6395	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 10V, Negative-QTOF	splash10-014i-0200090000-b7b5c2bba6df98a0de34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 20V, Negative-QTOF	splash10-00kr-0948000000-1aadf69ab983a16d0ff7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Dicaffeoylquinic acid 40V, Negative-QTOF	splash10-000i-0921100000-a6f3439fcc24a437a7db	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281769

PDB ID

Not Available

ChEBI ID

520

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .

Showing metabocard for 1,5-Dicaffeoylquinic acid (HMDB0030093)

MOL for HMDB0030093 (1,5-Dicaffeoylquinic acid)

3D MOL for HMDB0030093 (1,5-Dicaffeoylquinic acid)

3D SDF for HMDB0030093 (1,5-Dicaffeoylquinic acid)

3D-SDF for HMDB0030093 (1,5-Dicaffeoylquinic acid)

PDB for HMDB0030093 (1,5-Dicaffeoylquinic acid)

3D PDB for HMDB0030093 (1,5-Dicaffeoylquinic acid)

SMILES for HMDB0030093 (1,5-Dicaffeoylquinic acid)

INCHI for HMDB0030093 (1,5-Dicaffeoylquinic acid)

Structure for HMDB0030093 (1,5-Dicaffeoylquinic acid)

3D Structure for HMDB0030093 (1,5-Dicaffeoylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra