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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:52 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040689

Secondary Accession Numbers

HMDB40689

Metabolite Identification

Common Name

6''-O-p-Coumaroyltrifolin

Description

6''-O-p-Coumaroyltrifolin belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 6''-O-p-Coumaroyltrifolin has been detected, but not quantified in, a few different foods, such as lindens (Tilia), rose hips (Rosa), and silver lindens (Tilia argentea). This could make 6''-O-p-coumaroyltrifolin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-O-p-Coumaroyltrifolin.

Structure

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

  Mrv0541 05061312032D          

 43 47  0  0  0  0            999 V2000
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 43 29  1  0  0  0  0
 43 30  1  0  0  0  0
M  END

HMDB0040689
     RDKit          3D
6''-O-p-Coumaroyltrifolin
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M  END

  Mrv0541 05061312032D          

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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 22  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 13  1  0  0  0  0
 40 22  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 29  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040689

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+

> <INCHI_KEY>
DVGGLGXQSFURLP-XCVCLJGOSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.5196

> <EXACT_MASS>
594.137340918

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63155771633078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.889055421999999

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395336014391738

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433419402605964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
148.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040689
     RDKit          3D
6''-O-p-Coumaroyltrifolin
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.5998   -3.3036    2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.3917    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -2.1718    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.2323    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.9138    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -1.5862    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -1.2929    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   -0.2594    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6770    0.0302    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    0.4429    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.1001    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.6093    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.8666    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.9341   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.1685   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.1522   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.1295   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    0.8653   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.8143    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.3381    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.5922    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -2.6404    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.4257    2.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -3.4661    3.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1604    3.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.1333    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.8580    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    2.9177   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    3.9800    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230    5.1201   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771    6.1477    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    5.2425   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    4.2036   -2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    4.3728   -3.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    3.0567   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    2.0027   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    2.0091   -2.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.4320   -2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.6073   -3.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -0.6881   -3.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.6172   -4.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.0461   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -2.3539   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -2.7716    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.6481    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -2.3977    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218   -1.8499    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    0.7752    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658    1.2325   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    0.6526   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -1.7093    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -2.9323    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    0.1030   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.8042   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -1.8288   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -3.6123    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -4.0986    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.9855    4.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8520    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    3.8396    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856    6.1904    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    6.1318   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    3.7871   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.3721   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.5361   -4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.2645   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -2.5267   -3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.4120   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -2.3470   -2.6181 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  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6   14                                                       
CONECT    2    7   14                                                       
CONECT    3   10   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    3   22                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   40                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    5   28                                                  
CONECT   16    6    7   31                                                  
CONECT   17    8    9   32                                                  
CONECT   18   11   12   33                                                  
CONECT   19   11   23   34                                                  
CONECT   20   12   23   41                                                  
CONECT   21   13   24   42                                                  
CONECT   22   10   35   40                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   26   36                                                  
CONECT   25   23   29   37                                                  
CONECT   26   24   27   38                                                  
CONECT   27   26   30   39                                                  
CONECT   28   15   29   41                                                  
CONECT   29   25   28   43                                                  
CONECT   30   27   42   43                                                  
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   22                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   13   22                                                       
CONECT   41   20   28                                                       
CONECT   42   21   30                                                       
CONECT   43   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0040689
HETATM    1  O1  UNL     1       2.600  -3.304   2.127  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.156  -2.392   1.466  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.585  -2.172   1.682  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.208  -1.232   1.017  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.622  -0.914   1.141  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.446  -1.586   1.991  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.805  -1.293   2.123  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.327  -0.259   1.342  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.677   0.030   1.475  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.524   0.443   0.471  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.193   0.100   0.391  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.459  -1.609   0.560  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.077  -1.867   0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.466  -0.934  -0.623  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.901  -1.168  -0.785  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.438  -0.152  -1.570  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.854  -0.129  -1.579  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.603   0.865  -1.023  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.129   0.814   0.223  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.962  -0.338   1.095  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.583  -1.592   0.736  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.401  -2.640   1.652  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.608  -2.426   2.996  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.426  -3.466   3.896  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.993  -1.160   3.370  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.171  -0.133   2.469  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.843   1.858   0.703  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.040   2.918  -0.017  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.788   3.980   0.519  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.023   5.120  -0.206  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.777   6.148   0.383  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.528   5.242  -1.476  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.768   4.204  -2.064  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.297   4.373  -3.329  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.546   3.057  -1.302  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.816   2.003  -1.801  1.00  0.00           C  
HETATM   37  O10 UNL     1      -3.322   2.009  -2.943  1.00  0.00           O  
HETATM   38  C28 UNL     1      -0.978  -0.432  -2.976  1.00  0.00           C  
HETATM   39  O11 UNL     1      -1.667  -1.607  -3.375  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.477  -0.688  -3.143  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.681  -1.617  -4.178  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.214  -1.046  -1.909  1.00  0.00           C  
HETATM   43  O13 UNL     1       1.722  -2.354  -2.101  1.00  0.00           O  
HETATM   44  H1  UNL     1       5.123  -2.772   2.378  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.608  -0.648   0.317  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.093  -2.398   2.623  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.422  -1.850   2.809  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.056   0.775   0.912  1.00  0.00           H  
HETATM   49  H6  UNL     1       8.966   1.233  -0.113  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.566   0.653  -0.294  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.594  -1.709   1.401  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.001  -2.932   0.082  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.589   0.103  -0.230  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.018   0.804  -1.187  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.435  -1.829  -0.303  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.099  -3.612   1.312  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.186  -4.099   4.156  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.157  -0.986   4.433  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.472   0.852   2.788  1.00  0.00           H  
HETATM   60  H17 UNL     1      -6.163   3.840   1.532  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.786   6.190   0.291  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.698   6.132  -2.070  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.774   3.787  -3.876  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.338   0.372  -3.686  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.933  -1.536  -4.327  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.930   0.265  -3.558  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.622  -2.527  -3.786  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.144  -0.412  -1.841  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.566  -2.347  -2.618  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   42   53
CONECT   15   16
CONECT   16   17   38   54
CONECT   17   18
CONECT   18   19   19   36
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   62
CONECT   33   34   35   35
CONECT   34   63
CONECT   35   36
CONECT   36   37   37
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0040689
     RDKit          3D
6''-O-p-Coumaroyltrifolin
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.5998   -3.3036    2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.3917    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -2.1718    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.2323    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.9138    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -1.5862    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -1.2929    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268   -0.2594    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6770    0.0302    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    0.4429    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.1001    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.6093    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.8666    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.9341   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.1685   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.1522   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.1295   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    0.8653   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.8143    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.3381    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.5922    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -2.6404    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.4257    2.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -3.4661    3.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1604    3.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.1333    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.8580    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    2.9177   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    3.9800    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230    5.1201   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771    6.1477    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    5.2425   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    4.2036   -2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    4.3728   -3.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    3.0567   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    2.0027   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    2.0091   -2.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.4320   -2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.6073   -3.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -0.6881   -3.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.6172   -4.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.0461   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -2.3539   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -2.7716    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.6481    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -2.3977    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218   -1.8499    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    0.7752    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658    1.2325   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    0.6526   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -1.7093    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -2.9323    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    0.1030   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.8042   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -1.8288   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -3.6123    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -4.0986    4.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.9855    4.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8520    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    3.8396    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856    6.1904    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    6.1318   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    3.7871   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.3721   -3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.5361   -4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.2645   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -2.5267   -3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.4120   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -2.3470   -2.6181 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  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 36 18  1  0
 26 20  1  0
 35 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(6-P-coumaroylgalactoside)	HMDB
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

68170-52-5

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+

InChI Key

DVGGLGXQSFURLP-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040689)
Cell membrane (HMDB: HMDB0040689)

Source

Exogenous

Exogenous (HMDB: HMDB0040689)

Food

Food (HMDB: HMDB0040689)

Plant (HMDB: HMDB0040689)

Process

Not Available

Role

Biological role

Industrial application

Agriculture

Pesticide

Protisticide (HMDB: HMDB0040689)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.84 m³·mol⁻¹	ChemAxon
Polarizability	57.63 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
DeepCCS	[M+H]+	233.596	30932474
DeepCCS	[M-H]-	231.771	30932474
DeepCCS	[M-2H]-	265.014	30932474
DeepCCS	[M+Na]+	239.202	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.3	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.2	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	229.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-p-Coumaroyltrifolin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	7918.5	Standard polar	33892256
6''-O-p-Coumaroyltrifolin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	5192.3	Standard non polar	33892256
6''-O-p-Coumaroyltrifolin	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	5946.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-p-Coumaroyltrifolin,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5703.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	5768.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5746.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5703.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5720.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5714.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5722.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5673.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5679.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5665.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5646.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5651.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5665.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5658.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5625.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5622.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5638.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5617.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5627.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5634.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #21	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5672.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5657.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5630.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5669.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5668.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	5685.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	5716.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1	5678.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5517.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5480.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5520.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5546.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5505.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5535.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #15	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5574.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	5526.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1	5502.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5534.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5481.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5540.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1	5521.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5559.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5503.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5534.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5489.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5545.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5451.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5499.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5472.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5529.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5518.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5459.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5510.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5440.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5487.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5513.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5511.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5563.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5541.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5490.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5470.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5504.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5527.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5373.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5475.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5332.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5378.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5403.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5358.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5390.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5442.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5360.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5393.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5449.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5360.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5436.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1	5349.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5397.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5324.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5379.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5320.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5404.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1	5387.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1	5315.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5414.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5421.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5398.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5369.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5284.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5353.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5384.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5365.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5395.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1	5363.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5433.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5402.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5419.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5389.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5982.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	6011.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5967.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5947.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5960.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5987.9	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5992.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6136.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	6150.0	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6138.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6097.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6106.6	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6120.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6103.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	6082.3	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	6087.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	6097.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6080.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6081.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6098.7	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6132.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6105.8	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6084.4	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	6137.1	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	6116.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	6133.2	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1	6163.5	Semi standard non polar	33892256
6''-O-p-Coumaroyltrifolin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1	6144.9	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 - 6''-O-p-Coumaroyltrifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-4983240000-99127f52bd6fe47f3408	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (1 TMS) - 70eV, Positive	splash10-000b-3923203000-dc4ba29827e830ac19e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS ("6''-O-p-Coumaroyltrifolin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-p-Coumaroyltrifolin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - 6''-O-p-Coumaroyltrifolin 10V, Positive-QTOF	splash10-000j-0490350000-c0911ae64c00bc067138	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 20V, Positive-QTOF	splash10-000i-0290000000-f9ea658e54cfef4e8836	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 40V, Positive-QTOF	splash10-05n0-0890000000-86dd969d4d72d7ed325b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 10V, Negative-QTOF	splash10-01p5-0940140000-b9a14cb7eb5dcc60c4d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 20V, Negative-QTOF	splash10-01pa-0960100000-e363837065830c134fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 40V, Negative-QTOF	splash10-01p9-1970000000-f29307b10bfd0c35cf41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 10V, Negative-QTOF	splash10-0006-0000090000-15ecfa4fbd57c3fda14c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 20V, Negative-QTOF	splash10-0006-0300090000-98778e740dfb4359cb67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 40V, Negative-QTOF	splash10-0i0c-1910120000-87e191879fbe35671d70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 10V, Positive-QTOF	splash10-0002-0000090000-9dd92b4536db782e86cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 20V, Positive-QTOF	splash10-0002-0000090000-9ca20b1493104fdb742e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-p-Coumaroyltrifolin 40V, Positive-QTOF	splash10-0uxs-1900140000-ae23fa2401edb5134264	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002430

KNApSAcK ID

C00055130

Chemspider ID

13389461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12775850

PDB ID

Not Available

ChEBI ID

168898

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 6''-O-p-Coumaroyltrifolin (HMDB0040689)

MOL for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

3D MOL for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

3D SDF for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

3D-SDF for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

PDB for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

3D PDB for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

SMILES for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

INCHI for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

Structure for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

3D Structure for HMDB0040689 (6''-O-p-Coumaroyltrifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra