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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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    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
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 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
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 20 48  1  0
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 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
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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

Not Available

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 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.	4.41 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1063 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	160.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1556.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	171.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	473.1 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	348.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	565.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	751.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	339.9 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	1191.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	238.6 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	207.1 seconds	40023050

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

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 Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized