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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:33:40 UTC

Update Date

2022-03-07 02:57:06 UTC

HMDB ID

HMDB0041642

Secondary Accession Numbers

HMDB41642

Metabolite Identification

Common Name

1-Caffeoyl-5-feruloylquinic acid

Description

1-Caffeoyl-5-feruloylquinic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 1-Caffeoyl-5-feruloylquinic acid.

Structure

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


  Mrv0541 02271201272D          

 38 40  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0041642
     RDKit          3D
1-Caffeoyl-5-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.1847    4.2010    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    3.7431    1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.5160    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    1.7795    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.5569    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.1536    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -1.2891   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -2.0019   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0873   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5251    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.2460    0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3270   -1.4669    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -2.0893    0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7356   -1.3198   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.0371    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.5195    1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.6561   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.0569   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    0.6265   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.0968   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    0.4332   -3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5067    1.7052   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689    2.2388   -3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    2.4594   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602    3.7436   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.9081   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -3.4110   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -4.3856   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -3.6420   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1826    1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.8683    2.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6886   -2.2821    3.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.6643    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8013   -2.4344    2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    0.1134   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.8735   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    2.0778   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    2.7982   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    3.4853    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    4.2541    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    5.2122    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    2.1443    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.2698    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.7423   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1787   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.4593   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.4224    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6699    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.9777   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -1.1222   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7285   -0.1445   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9407    3.1773   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    4.2942   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    2.5528   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9206   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -3.2603    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2800   -0.7820    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -2.4353    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -3.7379    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.5287    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.8301   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    0.4980   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    3.6729    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
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 27 29  1  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 33 11  1  0
 26 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
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 31 58  1  1
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 33 60  1  6
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END


  Mrv0541 02271201272D          

 38 40  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
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  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041642

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

> <INCHI_KEY>
DJXURFUTIYZESV-BQYLRUKMSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.252450340796514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3041243726666663

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122501882787082

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.18247878948272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
131.2465

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041642
     RDKit          3D
1-Caffeoyl-5-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.1847    4.2010    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    3.7431    1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.5160    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    1.7795    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.5569    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.1536    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -1.2891   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -2.0019   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0873   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5251    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.2460    0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3270   -1.4669    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -2.0893    0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7356   -1.3198   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.0371    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.5195    1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.6561   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.0569   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    0.6265   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.0968   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    0.4332   -3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5067    1.7052   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689    2.2388   -3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    2.4594   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602    3.7436   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.9081   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -3.4110   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -4.3856   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -3.6420   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1826    1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.8683    2.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6886   -2.2821    3.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.6643    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8013   -2.4344    2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    0.1134   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.8735   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    2.0778   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    2.7982   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    3.4853    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    4.2541    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    5.2122    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    2.1443    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.2698    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.7423   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1787   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.4593   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.4224    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6699    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.9777   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -1.1222   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7285   -0.1445   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9407    3.1773   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    4.2942   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    2.5528   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9206   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -3.2603    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.5123    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -0.7820    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -2.4353    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -3.7379    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.5287    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.8301   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    0.4980   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    3.6729    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 33 11  1  0
 26 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  6
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      13.533 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.200  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.200  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.866  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.856  -5.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.532  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.532  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.199 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.865  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.865  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.531 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.198  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.864 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.530  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.197 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.197 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.137 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.530 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.864 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.866 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.876  -5.750   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.359  -6.018   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.403  -4.303   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.866 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.626  -4.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.856  -3.083   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.166  -4.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.936  -3.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.476  -3.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.246  -1.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.786  -1.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.556  -3.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.096  -3.083   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.786  -4.417   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.556  -5.750   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.246  -4.417   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.137  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.471 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   21                                             
CONECT    5    4   25                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    7    2   24                                                  
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   15   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0041642
HETATM    1  C1  UNL     1       6.185   4.201   2.073  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.293   3.743   1.313  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.172   2.516   0.632  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.023   1.779   0.697  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.889   0.557   0.024  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.621  -0.154   0.158  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.388  -1.289  -0.421  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.099  -2.002  -0.279  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.968  -3.087  -0.875  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.046  -1.525   0.477  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.812  -2.246   0.589  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.327  -1.467   0.010  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.624  -2.089   0.364  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.736  -1.320  -0.075  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.006  -0.037   0.307  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.226   0.519   1.105  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.200   0.656  -0.224  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.999   0.057  -1.055  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.196   0.627  -1.644  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.973  -0.097  -2.515  1.00  0.00           C  
HETATM   21  C16 UNL     1      -8.125   0.433  -3.090  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.507   1.705  -2.789  1.00  0.00           C  
HETATM   23  O6  UNL     1      -9.669   2.239  -3.370  1.00  0.00           O  
HETATM   24  C18 UNL     1      -7.746   2.459  -1.915  1.00  0.00           C  
HETATM   25  O7  UNL     1      -8.160   3.744  -1.632  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.595   1.908  -1.351  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.743  -3.411  -0.286  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.979  -4.386  -0.127  1.00  0.00           O  
HETATM   29  O9  UNL     1      -2.807  -3.642  -1.181  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.774  -2.183   1.869  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.513  -1.868   2.608  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.689  -2.282   3.933  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.632  -2.664   2.009  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.801  -2.434   2.734  1.00  0.00           O  
HETATM   35  C24 UNL     1       6.940   0.113  -0.703  1.00  0.00           C  
HETATM   36  C25 UNL     1       8.099   0.874  -0.758  1.00  0.00           C  
HETATM   37  C26 UNL     1       8.250   2.078  -0.104  1.00  0.00           C  
HETATM   38  O12 UNL     1       9.442   2.798  -0.197  1.00  0.00           O  
HETATM   39  H1  UNL     1       5.969   3.485   2.909  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.262   4.254   1.440  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.449   5.212   2.448  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.176   2.144   1.287  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.816   0.270   0.769  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.154  -1.742  -1.032  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.935  -3.179  -0.034  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.210  -1.459  -1.102  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.216  -0.422   0.395  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.414   1.670   0.079  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.722  -0.978  -1.323  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.725  -1.122  -2.800  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.728  -0.144  -3.774  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.941   3.177  -3.141  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.609   4.294  -0.997  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.060   2.553  -0.685  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.098  -2.921  -1.836  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.017  -3.260   2.100  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.563  -1.512   2.266  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.280  -0.782   2.648  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.207  -2.435   4.296  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.404  -3.738   2.144  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.862  -1.529   3.099  1.00  0.00           H  
HETATM   62  H24 UNL     1       6.877  -0.830  -1.240  1.00  0.00           H  
HETATM   63  H25 UNL     1       8.927   0.498  -1.347  1.00  0.00           H  
HETATM   64  H26 UNL     1       9.480   3.673   0.310  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   35   35
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   33   45
CONECT   12   13   46   47
CONECT   13   14   27   30
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   26
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   26   26
CONECT   25   53
CONECT   26   54
CONECT   27   28   28   29
CONECT   29   55
CONECT   30   31   56   57
CONECT   31   32   33   58
CONECT   32   59
CONECT   33   34   60
CONECT   34   61
CONECT   35   36   62
CONECT   36   37   37   63
CONECT   37   38
CONECT   38   64
END

HMDB0041642
     RDKit          3D
1-Caffeoyl-5-feruloylquinic acid
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.1847    4.2010    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    3.7431    1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.5160    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    1.7795    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.5569    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.1536    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -1.2891   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -2.0019   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0873   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5251    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.2460    0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3270   -1.4669    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -2.0893    0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7356   -1.3198   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.0371    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.5195    1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.6561   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.0569   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    0.6265   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.0968   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    0.4332   -3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5067    1.7052   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689    2.2388   -3.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    2.4594   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1602    3.7436   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.9081   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -3.4110   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -4.3856   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -3.6420   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1826    1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.8683    2.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6886   -2.2821    3.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.6643    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8013   -2.4344    2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    0.1134   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.8735   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499    2.0778   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425    2.7982   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    3.4853    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    4.2541    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    5.2122    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    2.1443    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.2698    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.7423   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.1787   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.4593   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.4224    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6699    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.9777   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -1.1222   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7285   -0.1445   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9407    3.1773   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    4.2942   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    2.5528   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9206   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -3.2603    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.5123    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -0.7820    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -2.4353    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -3.7379    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.5287    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -0.8301   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    0.4980   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    3.6729    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 33 11  1  0
 26 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  6
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Caffeoyl-5-O-feruloylquinic acid	ChEBI
1-O-Caffeoyl-5-O-feruloylquinate	Generator
1-Caffeoyl-5-feruloylquinate	Generator

Chemical Formula

C₂₆H₂₆O₁₂

Average Molecular Weight

530.4774

Monoisotopic Molecular Weight

530.142426296

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1

InChI Identifier

InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

InChI Key

DJXURFUTIYZESV-BQYLRUKMSA-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
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Catechol
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.3	ChemAxon
logS	-3.9	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	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.25 m³·mol⁻¹	ChemAxon
Polarizability	52.25 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]+	215.721	30932474
DeepCCS	[M-H]-	213.896	30932474
DeepCCS	[M-2H]-	247.431	30932474
DeepCCS	[M+Na]+	221.327	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.5	32859911
AllCCS	[M+NH4]+	221.5	32859911
AllCCS	[M+Na]+	221.9	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Caffeoyl-5-feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1	7825.3	Standard polar	33892256
1-Caffeoyl-5-feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1	4454.3	Standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1	4986.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #1	COC1=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[Si](C)(C)C	4832.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #2	COC1=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	4783.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #3	COC1=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	4788.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #4	COC1=CC(/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)=CC=C1O	4755.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #5	COC1=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	4749.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4761.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #1	COC1=CC(/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)=CC=C1O[Si](C)(C)C	4656.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #10	COC1=CC(/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)=CC=C1O	4607.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #11	COC1=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	4618.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #12	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4591.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #13	COC1=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	4647.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #14	COC1=CC(/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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4540.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #15	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4556.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #2	COC1=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[Si](C)(C)C	4661.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4654.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #4	COC1=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[Si](C)(C)C	4716.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #5	COC1=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[Si](C)(C)C	4721.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #6	COC1=CC(/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)=CC=C1O	4591.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #7	COC1=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	4601.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4597.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TMS,isomer #9	COC1=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	4687.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #1	COC1=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[Si](C)(C)C	4585.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #10	COC1=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[Si](C)(C)C	4628.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #11	COC1=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	4549.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #12	COC1=CC(/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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4433.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #13	COC1=CC(/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)=CC=C1O	4514.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #14	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4454.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #15	COC1=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	4528.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #16	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4467.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #17	COC1=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	4567.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #18	COC1=CC(/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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4449.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #19	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4468.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #2	COC1=CC(/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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4483.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #20	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	4480.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #3	COC1=CC(/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)=CC=C1O[Si](C)(C)C	4549.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #4	COC1=CC(/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)=CC=C1O[Si](C)(C)C	4567.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #5	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4496.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #6	COC1=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[Si](C)(C)C	4564.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #7	COC1=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[Si](C)(C)C	4582.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4518.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4522.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #1	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C	4466.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4447.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #11	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O	4421.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #12	COC1=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	4508.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #13	COC1=CC(/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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4380.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #14	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4388.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #15	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O	4435.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #2	COC1=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[Si](C)(C)C	4538.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #3	COC1=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[Si](C)(C)C	4549.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #4	COC1=CC(/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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4411.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #5	COC1=CC(/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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4425.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #6	COC1=CC(/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)=CC=C1O[Si](C)(C)C	4508.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #7	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4422.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #8	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4437.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,4TMS,isomer #9	COC1=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[Si](C)(C)C	4514.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #1	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C	4405.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #2	COC1=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[Si](C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4424.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #3	COC1=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[Si](C)(C)C	4489.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #4	COC1=CC(/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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4369.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #5	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4376.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,5TMS,isomer #6	COC1=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[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)=CC=C1O	4380.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #1	COC1=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[Si](C)(C)C(C)(C)C	5062.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #2	COC1=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	5010.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #3	COC1=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	5016.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #4	COC1=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)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O	5003.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #5	COC1=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	5002.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,1TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	5033.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #1	COC1=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)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5144.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #10	COC1=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)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5134.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #11	COC1=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	5139.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #12	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5118.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #13	COC1=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	5140.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #14	COC1=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)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	5096.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #15	COC1=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[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	5108.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #2	COC1=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[Si](C)(C)C(C)(C)C	5146.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5160.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #4	COC1=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[Si](C)(C)C(C)(C)C	5165.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #5	COC1=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[Si](C)(C)C(C)(C)C	5175.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #6	COC1=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)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5123.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #7	COC1=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	5129.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5105.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,2TBDMS,isomer #9	COC1=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	5149.3	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #1	COC1=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[Si](C)(C)C(C)(C)C	5278.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #10	COC1=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[Si](C)(C)C(C)(C)C	5271.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #11	COC1=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[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5253.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #12	COC1=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)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5205.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #13	COC1=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)=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	5253.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #14	COC1=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[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O	5219.1	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #15	COC1=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[Si](C)(C)C(C)(C)C)=CC=C1O	5261.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #16	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5188.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #17	COC1=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[Si](C)(C)C(C)(C)C)=CC=C1O	5271.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #18	COC1=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)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5213.9	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #19	COC1=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[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5227.7	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #2	COC1=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)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5245.2	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #20	COC1=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[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O	5227.8	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #3	COC1=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)=C3)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5274.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #4	COC1=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)=C3)(C(=O)O)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5291.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #5	COC1=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[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5251.4	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #6	COC1=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[Si](C)(C)C(C)(C)C	5275.6	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #7	COC1=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[Si](C)(C)C(C)(C)C	5294.5	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	5214.0	Semi standard non polar	33892256
1-Caffeoyl-5-feruloylquinic acid,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5222.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ti-7942010000-9e0523e2b299ab1365a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-9063207000-6de7677bac31762f4fb8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 10V, Positive-QTOF	splash10-03ei-0905050000-22ad472203e2d84b22c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 20V, Positive-QTOF	splash10-01w0-0903110000-3af423e46c99630f79c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 40V, Positive-QTOF	splash10-05ic-0901000000-d8cf7416f9d3e3b8b589	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 10V, Negative-QTOF	splash10-004i-0716490000-19ea5736f6625d772c8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 20V, Negative-QTOF	splash10-004r-0906110000-5813d6d2bf9cbcbbd02e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 40V, Negative-QTOF	splash10-01t9-0912000000-a58320773151edfa9dff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 10V, Negative-QTOF	splash10-004i-0403090000-c5c3215689ec8ea78dc3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 20V, Negative-QTOF	splash10-000i-0925230000-7f056fce187020331771	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 40V, Negative-QTOF	splash10-000i-0901420000-9ef7bd94671d70887ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 10V, Positive-QTOF	splash10-03e9-0903250000-fc7c4379a20429b1cb5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 20V, Positive-QTOF	splash10-03dj-0901010000-27cc8a7316746b4e47f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Caffeoyl-5-feruloylquinic acid 40V, Positive-QTOF	splash10-059b-0900200000-dbf5c9cabb229df0683d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

950

FooDB ID

FDB029797

KNApSAcK ID

Not Available

Chemspider ID

30777585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121225501

PDB ID

Not Available

ChEBI ID

88343

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 1-Caffeoyl-5-feruloylquinic acid (HMDB0041642)

MOL for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

3D MOL for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

3D SDF for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

3D-SDF for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

PDB for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

3D PDB for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

SMILES for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

INCHI for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

Structure for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

3D Structure for HMDB0041642 (1-Caffeoyl-5-feruloylquinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra