Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:42 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037461

Secondary Accession Numbers

HMDB37461

Metabolite Identification

Common Name

Tricin 7-[rhamnosyl-(1->2)-galacturonide]

Description

Tricin 7-[rhamnosyl-(1->2)-galacturonide] belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Tricin 7-[rhamnosyl-(1->2)-galacturonide].

Structure

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

  Mrv0541 02241218562D          

 46 50  0  0  0  0            999 V2000
   -1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0037461
     RDKit          3D
Tricin 7-[rhamnosyl-(1->2)-galacturonide]
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5987    0.3311    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.0633    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -0.4839    2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.5873    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.0223    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.1083   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.4838   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5714   -2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.9111   -3.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.2651   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.3194   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.7026   -4.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.0065   -2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.6317   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -0.3211   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.2913   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -1.2750   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.2447   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -1.8351   -3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -1.8979   -4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -2.3404   -3.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748    0.1001   -2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4846   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    1.1886   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    2.4028   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.1036   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.2756   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    2.2943    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.6789    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.6611    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4643    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.5356    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.3724    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    2.7697    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    2.5429    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    3.3275    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.3738    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.5812   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8943   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.8285   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.3496    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600   -1.2637    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647   -1.6123    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -2.0581   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -0.8309    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4018   -0.7471    3.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.5898    3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.2332    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.4494    5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.3231    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -1.7262   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -1.7375   -5.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.0701   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.4478   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -1.9408   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -3.2048   -4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    0.0593   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.4390   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.0207   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    2.3029   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.8143   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.8421   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    2.5575    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4977    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.5025    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.4929    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    1.4514    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    0.2174    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    3.5530    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.0600    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    3.8010    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    4.5242    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -0.2906    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -1.6866   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -2.3820   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.2472   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -2.8942   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -0.9988    3.2951 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 40  6  1  0
 39 10  1  0
 26 16  1  0
 36 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 44 75  1  0
 44 76  1  0
 44 77  1  0
 46 78  1  0
M  END

  Mrv0541 02241218562D          

 46 50  0  0  0  0            999 V2000
   -1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037461

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)

> <INCHI_KEY>
CFWKEIXHBVWGIW-UHFFFAOYSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
62.3775009553089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-0.28037263199999896

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.265718449606853

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.797009513190876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506704224754

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
148.72169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037461
     RDKit          3D
Tricin 7-[rhamnosyl-(1->2)-galacturonide]
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5987    0.3311    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.0633    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -0.4839    2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.5873    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.0223    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.1083   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.4838   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5714   -2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.9111   -3.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.2651   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.3194   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.7026   -4.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.0065   -2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.6317   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -0.3211   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.2913   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -1.2750   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.2447   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -1.8351   -3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -1.8979   -4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -2.3404   -3.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748    0.1001   -2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4846   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    1.1886   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    2.4028   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.1036   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.2756   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    2.2943    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.6789    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.6611    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4643    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.5356    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.3724    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    2.7697    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    2.5429    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    3.3275    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.3738    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.5812   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8943   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.8285   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.3496    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600   -1.2637    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647   -1.6123    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -2.0581   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -0.8309    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4018   -0.7471    3.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.5898    3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.2332    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.4494    5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.3231    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -1.7262   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -1.7375   -5.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.0701   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.4478   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -1.9408   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -3.2048   -4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    0.0593   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.4390   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.0207   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    2.3029   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.8143   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.8421   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    2.5575    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4977    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.5025    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.4929    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    1.4514    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    0.2174    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    3.5530    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.0600    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    3.8010    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    4.5242    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -0.2906    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -1.6866   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -2.3820   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.2472   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -2.8942   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -0.9988    3.2951 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 40  6  1  0
 39 10  1  0
 26 16  1  0
 36 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 44 75  1  0
 44 76  1  0
 44 77  1  0
 46 78  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.668   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.000   1.155   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.000   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.334   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.669   2.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.001   3.465   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.334  -4.235   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.669  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001  -4.235   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.001  -5.775   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.000   5.775   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.334   5.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.669   5.775   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.001   0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.669   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.334   0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.334  -1.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.669  -1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.001  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.668  -4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.668  -1.155   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.001   5.005   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.001   3.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.333   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.333   1.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.001   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.333   1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.333   2.695   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.668   3.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.000   2.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.000   1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.668   0.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.668   5.005   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.001  -4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.669  -3.465   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.669  -1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.334  -1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.334   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.669   1.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.001   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.001  -1.155   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336  -1.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   1.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.668   0.385   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    4   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    5   14   16                                                  
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    8   17   19                                                  
CONECT   19   18   22                                                       
CONECT   20   21                                                            
CONECT   21    9   20   22                                                  
CONECT   22   19   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   29   33                                                       
CONECT   35   31                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   33   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0037461
HETATM    1  C1  UNL     1       4.599   0.331   4.620  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.856  -0.063   4.142  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.092  -0.484   2.852  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.162  -0.587   1.853  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.473  -1.022   0.561  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.405  -1.108  -0.442  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.674  -1.484  -1.735  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.687  -1.571  -2.699  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.898  -1.911  -3.889  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.404  -1.265  -2.314  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.344  -1.319  -3.195  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.647  -1.703  -4.505  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.073  -1.007  -2.772  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.201  -0.632  -1.478  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.468  -0.321  -1.057  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.655  -0.291  -1.752  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.559  -1.275  -1.368  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.748  -1.245  -2.031  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.556  -1.835  -3.391  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.535  -1.898  -4.212  1.00  0.00           O  
HETATM   21  O7  UNL     1      -3.358  -2.340  -3.854  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.375   0.100  -2.196  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.970   0.485  -0.980  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.400   1.189  -2.566  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.079   2.403  -2.473  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.254   1.104  -1.592  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.760   1.276  -0.315  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.183   2.294   0.405  1.00  0.00           C  
HETATM   29  O11 UNL     1      -2.425   1.679   1.409  1.00  0.00           O  
HETATM   30  C19 UNL     1      -3.000   1.661   2.646  1.00  0.00           C  
HETATM   31  C20 UNL     1      -2.470   0.464   3.404  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.498   1.536   2.549  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.854   0.372   1.904  1.00  0.00           O  
HETATM   34  C22 UNL     1      -5.116   2.770   1.933  1.00  0.00           C  
HETATM   35  O13 UNL     1      -6.311   2.543   1.300  1.00  0.00           O  
HETATM   36  C23 UNL     1      -4.132   3.328   0.928  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.419   4.374   1.540  1.00  0.00           O  
HETATM   38  C24 UNL     1       0.885  -0.581  -0.600  1.00  0.00           C  
HETATM   39  C25 UNL     1       2.172  -0.894  -1.013  1.00  0.00           C  
HETATM   40  O15 UNL     1       3.162  -0.829  -0.135  1.00  0.00           O  
HETATM   41  C26 UNL     1       6.782  -1.350   0.329  1.00  0.00           C  
HETATM   42  C27 UNL     1       7.760  -1.264   1.302  1.00  0.00           C  
HETATM   43  O16 UNL     1       9.065  -1.612   0.999  1.00  0.00           O  
HETATM   44  C28 UNL     1       9.372  -2.058  -0.302  1.00  0.00           C  
HETATM   45  C29 UNL     1       7.414  -0.831   2.559  1.00  0.00           C  
HETATM   46  O17 UNL     1       8.402  -0.747   3.526  1.00  0.00           O  
HETATM   47  H1  UNL     1       3.864   0.590   3.846  1.00  0.00           H  
HETATM   48  H2  UNL     1       4.678   1.233   5.280  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.134  -0.449   5.295  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.143  -0.323   2.076  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.680  -1.726  -2.052  1.00  0.00           H  
HETATM   52  H6  UNL     1       0.853  -1.737  -5.140  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.728  -1.070  -3.515  1.00  0.00           H  
HETATM   54  H8  UNL     1      -2.488  -0.448  -2.830  1.00  0.00           H  
HETATM   55  H9  UNL     1      -5.497  -1.941  -1.540  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.243  -3.205  -4.355  1.00  0.00           H  
HETATM   57  H11 UNL     1      -6.182   0.059  -2.982  1.00  0.00           H  
HETATM   58  H12 UNL     1      -6.959   0.439  -1.029  1.00  0.00           H  
HETATM   59  H13 UNL     1      -4.062   1.021  -3.611  1.00  0.00           H  
HETATM   60  H14 UNL     1      -5.786   2.303  -1.784  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.454   1.814  -1.850  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.401   2.842  -0.208  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.688   2.558   3.217  1.00  0.00           H  
HETATM   64  H18 UNL     1      -1.365   0.498   3.509  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.726  -0.502   2.954  1.00  0.00           H  
HETATM   66  H20 UNL     1      -2.909   0.493   4.430  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.871   1.451   3.604  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.835   0.217   1.963  1.00  0.00           H  
HETATM   69  H23 UNL     1      -5.295   3.553   2.707  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.974   2.060   1.855  1.00  0.00           H  
HETATM   71  H25 UNL     1      -4.720   3.801   0.128  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.575   4.524   1.032  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.696  -0.291   0.421  1.00  0.00           H  
HETATM   74  H28 UNL     1       7.071  -1.687  -0.651  1.00  0.00           H  
HETATM   75  H29 UNL     1      10.434  -2.382  -0.392  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.173  -1.247  -1.028  1.00  0.00           H  
HETATM   77  H31 UNL     1       8.678  -2.894  -0.539  1.00  0.00           H  
HETATM   78  H32 UNL     1       9.350  -0.999   3.295  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    7   40
CONECT    7    8   51
CONECT    8    9    9   10
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   52
CONECT   13   14   14   53
CONECT   14   15   38
CONECT   15   16
CONECT   16   17   26   54
CONECT   17   18
CONECT   18   19   22   55
CONECT   19   20   20   21
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   61
CONECT   27   28
CONECT   28   29   36   62
CONECT   29   30
CONECT   30   31   32   63
CONECT   31   64   65   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   41   42   74
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   75   76   77
CONECT   45   46
CONECT   46   78
END

HMDB0037461
     RDKit          3D
Tricin 7-[rhamnosyl-(1->2)-galacturonide]
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5987    0.3311    4.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.0633    4.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -0.4839    2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.5873    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.0223    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -1.1083   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.4838   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.5714   -2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -1.9111   -3.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.2651   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.3194   -3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.7026   -4.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.0065   -2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.6317   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -0.3211   -1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.2913   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -1.2750   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.2447   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -1.8351   -3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -1.8979   -4.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -2.3404   -3.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748    0.1001   -2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4846   -0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    1.1886   -2.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    2.4028   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.1036   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.2756   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    2.2943    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.6789    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.6611    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4643    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.5356    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.3724    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    2.7697    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    2.5429    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    3.3275    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    4.3738    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.5812   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8943   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -0.8285   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -1.3496    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600   -1.2637    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647   -1.6123    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -2.0581   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -0.8309    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4018   -0.7471    3.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.5898    3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.2332    5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.4494    5.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.3231    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -1.7262   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -1.7375   -5.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.0701   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.4478   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -1.9408   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -3.2048   -4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    0.0593   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.4390   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.0207   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    2.3029   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.8143   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.8421   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    2.5575    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.4977    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.5025    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.4929    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    1.4514    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    0.2174    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    3.5530    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.0600    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    3.8010    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    4.5242    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -0.2906    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -1.6866   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -2.3820   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.2472   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -2.8942   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -0.9988    3.2951 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 40  6  1  0
 39 10  1  0
 26 16  1  0
 36 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 18 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 41 74  1  0
 44 75  1  0
 44 76  1  0
 44 77  1  0
 46 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tricin 7-rhamnosyl-(1->2)-galacturonide	HMDB
3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₉H₃₂O₁₇

Average Molecular Weight

652.5542

Monoisotopic Molecular Weight

652.163949598

IUPAC Name

3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

89915-54-8

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)

InChI Key

CFWKEIXHBVWGIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Benzopyran
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Hydroxy acid
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037461)
Cytoplasm (HMDB: HMDB0037461)

Source

Exogenous

Exogenous (HMDB: HMDB0037461)

Food

Food (HMDB: HMDB0037461)

Endogenous

Plant

Plant (HMDB: HMDB0037461)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037461)

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	1.75 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-0.28	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.72 m³·mol⁻¹	ChemAxon
Polarizability	62.38 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	246.461	31661259
DarkChem	[M-H]-	241.354	31661259
DeepCCS	[M+H]+	234.524	30932474
DeepCCS	[M-H]-	232.536	30932474
DeepCCS	[M-2H]-	265.776	30932474
DeepCCS	[M+Na]+	240.306	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	238.7	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.8	32859911
AllCCS	[M-H]-	237.8	32859911
AllCCS	[M+Na-2H]-	240.6	32859911
AllCCS	[M+HCOO]-	243.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-[rhamnosyl-(1->2)-galacturonide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1	6404.7	Standard polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1	5174.9	Standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide]	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1	5873.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5619.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5650.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5685.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5697.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5696.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5664.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5676.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5624.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5417.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5481.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5482.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5428.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5447.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5525.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5531.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5518.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5487.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5501.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5515.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5446.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5524.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5498.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5511.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5503.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5516.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5511.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5464.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5503.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5472.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5470.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5481.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5486.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5443.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5465.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5470.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5470.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5261.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5261.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5288.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5345.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5350.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5291.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5318.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5362.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5310.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5333.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5326.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5263.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5330.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5321.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5358.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5333.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5335.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5266.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5281.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5333.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5334.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5273.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5282.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5284.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5358.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5304.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5309.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5308.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5309.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5304.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5393.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5396.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5349.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5300.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5359.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5386.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5342.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5350.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5338.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5345.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5340.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5364.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5316.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5327.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5227.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5361.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5369.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5362.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5330.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5325.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5351.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5317.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5263.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5347.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5315.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5322.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5829.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5859.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5939.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5949.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5953.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5914.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5907.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5870.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5838.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5906.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5891.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5845.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5825.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5940.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5931.6	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5920.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5881.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5862.8	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5925.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5855.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5937.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5903.2	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5877.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5905.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5885.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5873.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5862.9	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5863.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5849.1	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5861.3	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5881.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5875.5	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5830.4	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5819.7	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5890.0	Semi standard non polar	33892256
Tricin 7-[rhamnosyl-(1->2)-galacturonide],2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5882.3	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 - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9421126000-a37343cf252131a2ca4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 10V, Positive-QTOF	splash10-001r-0209536000-a0a165968b94548cd18b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 20V, Positive-QTOF	splash10-001i-0109210000-299e13f9ec77cfcd2fe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 40V, Positive-QTOF	splash10-001i-1209100000-c6fbc61d4d23c023f42d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 10V, Negative-QTOF	splash10-0kdr-3408459000-5ab48ebb89dae4f4af3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 20V, Negative-QTOF	splash10-01t9-2509521000-8aca263867fd15eefbbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 40V, Negative-QTOF	splash10-08i0-7419200000-9c5ffee7b23b28d7e918	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 10V, Negative-QTOF	splash10-0fb9-0009006000-d8cd7b7d3b951ba81167	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 20V, Negative-QTOF	splash10-004i-0009000000-e320e5658aba8afccb33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 40V, Negative-QTOF	splash10-004i-0009000000-4d2fa5fce0765e334b97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 10V, Positive-QTOF	splash10-0f89-0009004000-41c42af1dffe393b9786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-[rhamnosyl-(1->2)-galacturonide] 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016523

KNApSAcK ID

C00004463

Chemspider ID

28706142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71326884

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tricin 7-[rhamnosyl-(1->2)-galacturonide] (HMDB0037461)

MOL for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D MOL for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D SDF for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D-SDF for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

PDB for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D PDB for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

SMILES for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

INCHI for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

Structure for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D Structure for HMDB0037461 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra