Hmdb loader

Showing metabocard for 1,3-Dicaffeoylquinic acid (HMDB0029279)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:23 UTC
Update Date2022-03-07 02:52:06 UTC
HMDB IDHMDB0029279
Secondary Accession Numbers
  • HMDB29279
Metabolite Identification
Common Name1,3-Dicaffeoylquinic acid
Description1,3-Dicaffeoylquinic acid, also known as cinarin or 15-O-trans-dicaffeoylquinate, 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 a significant number of articles have been published on 1,3-Dicaffeoylquinic acid.
Structure
Data?1582753396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029279 (1,3-Dicaffeoylquinic acid)

Structure #1
  Mrv0541 02241212082D          

 37 39  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -4.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -0.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  4 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029279 (1,3-Dicaffeoylquinic acid)

HMDB0029279
     RDKit          3D
1,3-Dicaffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.7623   -1.1903    2.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.7884    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -1.2533    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.8271    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -1.1890   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -0.6996   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -1.0289   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -1.8530   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -2.1645   -2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -2.3324   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -3.1739    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -2.0074    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.0316    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.4932    1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0643   -0.0090    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.9375   -0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8961    0.6233   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.5813    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.8502    1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.2339   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.1908    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673   -0.1446    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -0.4525   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3761   -0.7720   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3371   -0.7845   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6667   -1.0947   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -0.4777    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9577   -0.4974    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556   -0.1676    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.7791   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.9903   -1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.3919   -2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    2.3912   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.7961    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7919    4.1243    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.9637    1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2749    2.3967    2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.8885    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -0.1609   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.0385   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -0.6382   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -2.7701   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -3.5483    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -2.4392    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.0216    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.9093   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.4665    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.0109   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    0.4221    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -0.4571   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6363   -1.0057   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3437   -1.0938   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6725   -0.2717    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    0.0715    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.5390   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    3.0083   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.6798    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.7653   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    4.7593    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.2456    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.3752    2.6278 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
Download

3D SDF for HMDB0029279 (1,3-Dicaffeoylquinic acid)

Structure #1
  Mrv0541 02241212082D          

 37 39  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -4.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -0.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  4 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029279

> <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-PSEXTPKNSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.622607859478464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,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>
126.76419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029279 (1,3-Dicaffeoylquinic acid)

HMDB0029279
     RDKit          3D
1,3-Dicaffeoylquinic acid
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.7623   -1.1903    2.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.7884    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -1.2533    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -0.8271    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153   -1.1890   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -0.6996   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -1.0289   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -1.8530   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -2.1645   -2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128   -2.3324   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -3.1739    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -2.0074    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.0316    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.4932    1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0643   -0.0090    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.9375   -0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8961    0.6233   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.5813    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.8502    1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.2339   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.1908    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673   -0.1446    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -0.4525   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3761   -0.7720   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3371   -0.7845   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6667   -1.0947   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -0.4777    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9577   -0.4974    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556   -0.1676    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.7791   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.9903   -1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.3919   -2.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    2.3912   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.7961    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7919    4.1243    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.9637    1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2749    2.3967    2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.8885    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -0.1609   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.0385   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -0.6382   -3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -2.7701   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -3.5483    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -2.4392    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.0216    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.9093   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.4665    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.0109   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    0.4221    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -0.4571   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6363   -1.0057   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3437   -1.0938   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6725   -0.2717    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    0.0715    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.5390   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    3.0083   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.6798    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.7653   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    4.7593    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.2456    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.3752    2.6278 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
Download

PDB for HMDB0029279 (1,3-Dicaffeoylquinic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.388 -10.143   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.055  -9.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -7.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.279  -7.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.613  -7.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.613  -9.373   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.947 -10.143   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.280  -9.373   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.280  -7.833   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.614 -10.143   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.948  -9.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.281 -10.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.615  -9.373   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.949 -10.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.949 -11.683   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.282 -12.453   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.615 -12.453   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.615 -13.993   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.281 -11.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.279 -10.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.279 -11.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.018  -6.180   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.371  -6.847   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.487  -8.382   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.642  -5.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.030  -6.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.302  -5.776   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.690  -6.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.961  -5.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.845  -4.039   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.116  -3.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.457  -3.372   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.340  -1.836   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.185  -4.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.279  -5.523   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.613  -4.753   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.055  -4.753   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22   35                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   12   17                                                       
CONECT   20    2    6   21                                                  
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   27   32                                                       
CONECT   35    4   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END
Download

3D PDB for HMDB0029279 (1,3-Dicaffeoylquinic acid)

COMPND    HMDB0029279
HETATM    1  O1  UNL     1       2.762  -1.190   2.826  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.163  -0.788   1.721  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.505  -1.253   1.302  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.929  -0.827   0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.215  -1.189  -0.423  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.596  -0.700  -1.666  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.809  -1.029  -2.211  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.705  -1.853  -1.561  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.922  -2.165  -2.142  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.313  -2.332  -0.326  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.210  -3.174   0.354  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.086  -2.007   0.239  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.383   0.032   0.966  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.087   0.493   1.346  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.064  -0.009   0.430  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.548   0.938  -0.556  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.896   0.623  -0.846  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.935   0.581   0.039  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.680   0.850   1.241  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.316   0.234  -0.381  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.308   0.191   0.453  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.667  -0.145   0.075  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.057  -0.453  -1.208  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.376  -0.772  -1.536  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.337  -0.785  -0.550  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.667  -1.095  -0.815  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.967  -0.478   0.749  1.00  0.00           C  
HETATM   28  O8  UNL     1      -9.958  -0.497   1.727  1.00  0.00           O  
HETATM   29  C21 UNL     1      -7.656  -0.168   1.033  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.202   0.779  -1.818  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.434   0.990  -1.876  1.00  0.00           O  
HETATM   32  O10 UNL     1      -0.456   0.392  -2.961  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.432   2.391  -0.175  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.885   2.796   0.357  1.00  0.00           C  
HETATM   35  O11 UNL     1       0.792   4.124   0.782  1.00  0.00           O  
HETATM   36  C25 UNL     1       1.162   1.964   1.583  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.275   2.397   2.575  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.101  -1.889   1.893  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.293  -0.161  -0.480  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.929  -0.039  -2.234  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.097  -0.638  -3.188  1.00  0.00           H  
HETATM   42  H5  UNL     1      10.562  -2.770  -1.649  1.00  0.00           H  
HETATM   43  H6  UNL     1       8.953  -3.548   1.272  1.00  0.00           H  
HETATM   44  H7  UNL     1       6.870  -2.439   1.224  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.922   0.022   2.363  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.497  -0.909  -0.109  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.788  -0.466   0.997  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.488   0.011  -1.423  1.00  0.00           H  
HETATM   49  H12 UNL     1      -5.088   0.422   1.489  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.346  -0.457  -2.016  1.00  0.00           H  
HETATM   51  H14 UNL     1      -8.636  -1.006  -2.550  1.00  0.00           H  
HETATM   52  H15 UNL     1     -11.344  -1.094  -0.066  1.00  0.00           H  
HETATM   53  H16 UNL     1      -9.673  -0.272   2.670  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.371   0.072   2.049  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.856  -0.539  -2.980  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.635   3.008  -1.093  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.224   2.680   0.546  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.707   2.765  -0.382  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.764   4.759   0.025  1.00  0.00           H  
HETATM   60  H23 UNL     1       2.178   2.246   1.937  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.333   3.375   2.628  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
Download

SMILES for HMDB0029279 (1,3-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
Download

INCHI for HMDB0029279 (1,3-Dicaffeoylquinic acid)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-DicaffeoylquinateGenerator
15-O-trans-Dicaffeoylquinic acidHMDB
15-O-trans-DicaffeoylquinateHMDB
1,3-Di-O-caffeoylquinic acidHMDB
1,5-Dicaffeoylquinic acid?HMDB
CinarinHMDB
ListrocolHMDB
CynarexHMDB
CinarineHMDB
NivellipidHMDB
PhemocilHMDB
1,5-Dicaffeoylquinic acidHMDB
1-Carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate)HMDB
Cynarin, (1alpha,3alpha,4alpha,5beta)-isomerHMDB
ListricolHMDB
CinarinaHMDB
CynarinHMDB
CynarineHMDB
CynarixHMDB
(1S,3R,4R,5R)-1,3-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylateHMDB
1,3-Dicaffeoylquinic acidMeSH
Chemical FormulaC25H24O12
Average Molecular Weight516.4509
Monoisotopic Molecular Weight516.126776232
IUPAC Name(1S,3R,4R,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid
Traditional Name(1S,3R,4R,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid
CAS Registry Number19870-46-3
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 KeyYDDUMTOHNYZQPO-PSEXTPKNSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.07ALOGPS
logP2.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area211.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity126.76 m³·mol⁻¹ChemAxon
Polarizability49.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+204.95130932474
DeepCCS[M-H]-203.05630932474
DeepCCS[M-2H]-236.29430932474
DeepCCS[M+Na]+210.63730932474
AllCCS[M+H]+214.832859911
AllCCS[M+H-H2O]+213.132859911
AllCCS[M+NH4]+216.332859911
AllCCS[M+Na]+216.732859911
AllCCS[M-H]-209.532859911
AllCCS[M+Na-2H]-210.532859911
AllCCS[M+HCOO]-211.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Dicaffeoylquinic acidO[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)=O7852.4Standard polar33892256
1,3-Dicaffeoylquinic acidO[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)=O4448.3Standard non polar33892256
1,3-Dicaffeoylquinic acidO[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)=O5030.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Dicaffeoylquinic acid,1TMS,isomer #1C[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]1O4886.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #2C[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=C1O4831.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #3C[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=C1O4825.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #4C[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)=C14884.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #5C[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=C1O4832.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #6C[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=C1O4826.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TMS,isomer #7C[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)C14855.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #1C[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=C1O4712.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #10C[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=C1O4708.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #11C[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)C4762.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #12C[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=C1O4672.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #13C[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=C1O4679.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #14C[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)C14666.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #15C[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=C1O4718.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #16C[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=C1O4708.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #17C[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=C1O4718.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #18C[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)C14718.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #19C[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)C14652.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #2C[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=C1O4725.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #20C[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)C4763.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #21C[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)C14667.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #3C[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)C14731.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #4C[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=C1O4712.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #5C[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=C1O4724.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1O[Si](C)(C)C4801.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #7C[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=C1O4663.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #8C[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=C1O4671.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TMS,isomer #9C[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)C14651.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #1C[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)C14504.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #10C[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)C14504.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #11C[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)C14519.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #12C[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)C14616.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #13C[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=C1O4613.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #14C[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)C4648.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #15C[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=C1O4626.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #16C[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=C1O4581.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #17C[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)C14469.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #18C[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=C1O4546.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #19C[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=C1O4581.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #2C[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=C1O4530.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #20C[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)C14482.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #21C[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=C1O4562.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #22C[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=C1O4589.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #23C[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)C14507.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #24C[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)C14573.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #25C[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)C4650.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #26C[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)C14484.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #27C[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=C1O4564.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #28C[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=C1O4589.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #29C[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)C14495.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #3C[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=C1O4547.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #30C[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=C1O4575.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #31C[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)C14520.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #32C[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)C14507.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #33C[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)C4650.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #34C[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)C14519.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #35C[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)C14573.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #4C[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=C1O4613.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #5C[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)C4648.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #6C[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)C14519.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #7C[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=C1O4545.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #8C[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=C1O4559.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TMS,isomer #9C[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=C1O4626.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #1C[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)C14478.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #10C[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)C4592.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #11C[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)C14405.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #12C[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)C14417.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #13C[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)C14447.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #14C[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=C1O4503.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #15C[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=C1O4529.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #16C[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=C1O4512.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #17C[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)C14477.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #18C[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)C14444.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #19C[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)C14447.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #2C[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)C14395.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #20C[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)C4591.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #21C[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)C14453.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #22C[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=C1O4532.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #23C[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)C4560.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #24C[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)C14414.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #25C[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)C14453.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #26C[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=C1O4533.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #27C[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)C14423.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #28C[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)C14459.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #29C[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=C1O4542.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #3C[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)C14407.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #30C[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)C14478.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #31C[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)C14460.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #32C[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)C14425.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #33C[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=C1O4542.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #34C[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)C14434.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #35C[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)C14479.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #4C[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)C14444.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #5C[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=C1O4521.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #6C[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=C1O4495.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #7C[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=C1O4521.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #8C[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=C1O4505.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,4TMS,isomer #9C[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=C1O4529.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #1C[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)C14396.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #10C[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=C1O4489.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #11C[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)C14402.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #12C[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)C14366.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #13C[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)C14373.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #14C[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=C1O4488.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #15C[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)C14446.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #16C[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)C14415.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #17C[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)C14468.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #18C[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)C4531.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #19C[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)C14415.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #2C[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)C14403.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #20C[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)C14418.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #21C[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)C14419.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #3C[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)C14447.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #4C[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)C14398.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #5C[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)C14362.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #6C[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)C14367.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #7C[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=C1O4486.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #8C[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)C4520.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,5TMS,isomer #9C[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=C1O4486.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #1CC(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]1O5103.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #2CC(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=C1O5068.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #3CC(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=C1O5067.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #4CC(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)=C15110.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #5CC(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=C1O5067.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #6CC(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=C1O5068.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,1TBDMS,isomer #7CC(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)C15134.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #1CC(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=C1O5147.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #10CC(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=C1O5158.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #11CC(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)C5193.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #12CC(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=C1O5158.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #13CC(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=C1O5158.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #14CC(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)C15163.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #15CC(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=C1O5170.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #16CC(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=C1O5158.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #17CC(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=C1O5169.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #18CC(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)C15211.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #19CC(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)C15155.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #2CC(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=C1O5160.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #20CC(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)C5193.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #21CC(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)C15162.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #3CC(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)C15206.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #4CC(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=C1O5147.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #5CC(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=C1O5160.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C5246.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #7CC(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=C1O5153.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #8CC(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=C1O5158.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,2TBDMS,isomer #9CC(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)C15154.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #1CC(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)C15205.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #10CC(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)C15205.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #11CC(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)C15212.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #12CC(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)C15275.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #13CC(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=C1O5258.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #14CC(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)C5271.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #15CC(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=C1O5265.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #16CC(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=C1O5272.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #17CC(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)C15238.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #18CC(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=C1O5282.8Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #19CC(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=C1O5272.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #2CC(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=C1O5268.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #20CC(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)C15244.7Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #21CC(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=C1O5287.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #22CC(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=C1O5273.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #23CC(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)C15213.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #24CC(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)C15262.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #25CC(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)C5278.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #26CC(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)C15245.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #27CC(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=C1O5288.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #28CC(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=C1O5274.1Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #29CC(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)C15253.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #3CC(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=C1O5273.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #30CC(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=C1O5292.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #31CC(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)C15220.3Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #32CC(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)C15214.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #33CC(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)C5279.4Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #34CC(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)C15220.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #35CC(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)C15262.9Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #4CC(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=C1O5259.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #5CC(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)C5271.6Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #6CC(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)C15213.0Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #7CC(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=C1O5272.2Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #8CC(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=C1O5278.5Semi standard non polar33892256
1,3-Dicaffeoylquinic acid,3TBDMS,isomer #9CC(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=C1O5265.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dicaffeoylquinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-8592200000-bf336f61df2036277f1e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dicaffeoylquinic acid GC-MS (2 TMS) - 70eV, Positivesplash10-000m-9334114000-ac49a3bc9138e3188ab62017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid , negative-QTOFsplash10-0006-0901000000-f86c32b8cb230f0411f72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid , positive-QTOFsplash10-03di-0900000000-bd90a1dbffd2fcf8b2d42017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 10V, Positive-QTOFsplash10-02tj-0609440000-99cfebe1fccd40b61c092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 20V, Positive-QTOFsplash10-01p9-0908300000-bbfcd26f89596fca48d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 40V, Positive-QTOFsplash10-01y6-0912200000-1350f5b02de7fb2e74d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 10V, Negative-QTOFsplash10-0gb9-0519570000-c925c7cfe9b736c3e6b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 20V, Negative-QTOFsplash10-0r99-0739200000-81ff8f739c18fd81aee42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 40V, Negative-QTOFsplash10-06vi-0914000000-01a86eada0ff408511a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 10V, Positive-QTOFsplash10-03xs-0905430000-e56ccef26012aa1a27522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 20V, Positive-QTOFsplash10-03di-0901100000-039532264a956bcc1b1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 40V, Positive-QTOFsplash10-0409-1900200000-b1fdfb3ba1ae534a63952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 10V, Negative-QTOFsplash10-014i-0200090000-b7b5c2bba6df98a0de342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 20V, Negative-QTOFsplash10-00kr-0948000000-1aadf69ab983a16d0ff72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dicaffeoylquinic acid 40V, Negative-QTOFsplash10-000i-0921100000-a6f3439fcc24a437a7db2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID526
FooDB IDFDB000278
KNApSAcK IDC00002733
Chemspider ID4976555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6474640
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]