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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:22 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037471

Secondary Accession Numbers

HMDB37471

Metabolite Identification

Common Name

2''-O-p-Coumaroylvitexin

Description

2''-O-p-Coumaroylvitexin belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 2''-O-p-Coumaroylvitexin has been detected, but not quantified in, fenugreeks (Trigonella foenum-graecum) and herbs and spices. This could make 2''-O-p-coumaroylvitexin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-O-p-Coumaroylvitexin.

Structure

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

  Mrv0541 02241208092D          

 42 46  0  0  0  0            999 V2000
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    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
M  END

HMDB0037471
     RDKit          3D
2''-O-p-Coumaroylvitexin
 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241208092D          

 42 46  0  0  0  0            999 V2000
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   -4.2874   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  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
M  END
> <DATABASE_ID>
HMDB0037471

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+

> <INCHI_KEY>
FJGOEBQRHWKKJH-XCVCLJGOSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.455300501071946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6796936249999996

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.549256534572834

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198272364463763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791932594591115

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
147.58079999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037471
     RDKit          3D
2''-O-p-Coumaroylvitexin
 68 72  0  0  0  0  0  0  0  0999 V2000
    0.1343    1.8713   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    1.1480   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.7980    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.0507    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.5743    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    0.7057    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    1.1111    3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.4672    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    2.8907    4.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    3.3747    3.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    2.9095    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.2013   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.8592   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.0303   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -1.9424    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -3.0216    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -4.0523    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -3.0992    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -2.0978    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -2.1864    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.0513    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -0.0118    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189   -0.0140    2.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.0503    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    1.0320   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.1619   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    3.2914   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    4.3525   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    4.3039   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    5.3508   -4.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    3.1859   -3.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.1291   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.0376   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.9789    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.6036    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -2.8881   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -4.3141   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -4.5458   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -2.7283   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -3.8264   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.4259   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -1.6851   -3.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    2.8481    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.0440    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.3589    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.4053    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    3.8503    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    4.4348    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    3.6364    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.1284   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.7979   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -4.8292    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -3.9193    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -1.7212    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.8159    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    3.3884   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    5.2211   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    6.1142   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.1392   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.2885   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.2374   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.4061    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -4.9884   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -5.1661   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.7218   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -3.5320   -3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.7171   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.8071   -3.8974 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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 13  1  0
 34 15  1  0
 34 21  2  0
 32 26  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 24 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 36 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  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      -4.002   3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.003   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.335   7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.335   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.335  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.002  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.336   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.336  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.003  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.003  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668  -6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.668  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    6   10                                                       
CONECT   12    7                                                            
CONECT   13   14                                                            
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   19                                                       
CONECT   18    4   14   19                                                  
CONECT   19   17   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   33                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   22   28   30                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   23   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   41                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   38   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037471
HETATM    1  O1  UNL     1       0.134   1.871  -0.721  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.006   1.148  -0.180  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.041   1.798   0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.967   1.051   1.179  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.048   1.574   1.984  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.978   0.706   2.540  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.036   1.111   3.310  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.187   2.467   3.549  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.253   2.891   4.326  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.302   3.375   3.028  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.249   2.909   2.255  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.921  -0.201  -0.369  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.096  -0.859  -1.151  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.630  -2.030  -0.447  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.760  -1.942   0.440  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.885  -3.022   1.349  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.927  -4.052   1.314  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.894  -3.099   2.254  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.873  -2.098   2.330  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.872  -2.186   3.237  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.763  -1.051   1.455  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.658  -0.012   1.422  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.619  -0.014   2.234  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.559   1.050   0.535  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.493   1.032  -0.350  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.433   2.162  -1.272  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.197   3.291  -1.124  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.172   4.353  -2.039  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.362   4.304  -3.146  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.322   5.351  -4.069  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.590   3.186  -3.314  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.625   2.129  -2.391  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.628   0.038  -0.324  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.715  -0.979   0.520  1.00  0.00           C  
HETATM   35  O9  UNL     1       0.451  -2.604   0.267  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.539  -2.888  -0.493  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.050  -4.314  -0.226  1.00  0.00           C  
HETATM   38  O10 UNL     1       3.157  -4.546  -1.027  1.00  0.00           O  
HETATM   39  C29 UNL     1       1.345  -2.728  -1.958  1.00  0.00           C  
HETATM   40  O11 UNL     1       0.724  -3.826  -2.559  1.00  0.00           O  
HETATM   41  C30 UNL     1       0.700  -1.426  -2.359  1.00  0.00           C  
HETATM   42  O12 UNL     1      -0.145  -1.685  -3.433  1.00  0.00           O  
HETATM   43  H1  UNL     1       2.059   2.848   0.723  1.00  0.00           H  
HETATM   44  H2  UNL     1       2.917  -0.044   1.037  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.872  -0.359   2.360  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.753   0.405   3.733  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.419   3.850   4.535  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.439   4.435   3.227  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.552   3.636   1.846  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.758  -0.128  -1.564  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.889  -2.798  -1.244  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.999  -4.829   1.953  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.004  -3.919   2.958  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.642  -1.721   3.537  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.314   1.816   0.579  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.838   3.388  -0.272  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.789   5.221  -1.888  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.642   6.114  -3.929  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.946   3.139  -4.185  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.995   1.289  -2.625  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.387  -2.237  -0.131  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.364  -4.406   0.815  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.204  -4.988  -0.458  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.988  -5.166  -1.759  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.382  -2.722  -2.409  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.419  -3.532  -3.449  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.470  -0.717  -2.697  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.281  -0.807  -3.897  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6    6   11
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13
CONECT   13   14   41   50
CONECT   14   15   35   51
CONECT   15   16   16   34
CONECT   16   17   18
CONECT   17   52
CONECT   18   19   19   53
CONECT   19   20   21
CONECT   20   54
CONECT   21   22   34   34
CONECT   22   23   23   24
CONECT   24   25   25   55
CONECT   25   26   33
CONECT   26   27   27   32
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   30   31
CONECT   30   58
CONECT   31   32   32   59
CONECT   32   60
CONECT   33   34
CONECT   35   36
CONECT   36   37   39   61
CONECT   37   38   62   63
CONECT   38   64
CONECT   39   40   41   65
CONECT   40   66
CONECT   41   42   67
CONECT   42   68
END

HMDB0037471
     RDKit          3D
2''-O-p-Coumaroylvitexin
 68 72  0  0  0  0  0  0  0  0999 V2000
    0.1343    1.8713   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    1.1480   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.7980    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.0507    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.5743    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    0.7057    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    1.1111    3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.4672    3.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    2.8907    4.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    3.3747    3.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    2.9095    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.2013   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.8592   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.0303   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -1.9424    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -3.0216    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -4.0523    1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -3.0992    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -2.0978    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -2.1864    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.0513    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -0.0118    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189   -0.0140    2.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.0503    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    1.0320   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.1619   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    3.2914   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    4.3525   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    4.3039   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    5.3508   -4.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    3.1859   -3.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.1291   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.0376   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.9789    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.6036    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -2.8881   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -4.3141   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -4.5458   -1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -2.7283   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -3.8264   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.4259   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -1.6851   -3.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    2.8481    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.0440    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.3589    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.4053    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    3.8503    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    4.4348    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    3.6364    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.1284   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -2.7979   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -4.8292    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -3.9193    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -1.7212    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.8159    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    3.3884   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    5.2211   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    6.1142   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.1392   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.2885   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.2374   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.4061    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -4.9884   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -5.1661   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.7218   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -3.5320   -3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.7171   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.8071   -3.8974 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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 13  1  0
 34 15  1  0
 34 21  2  0
 32 26  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 24 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 36 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitexin 2''-O-P-coumarate	HMDB
2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₂

Average Molecular Weight

578.5202

Monoisotopic Molecular Weight

578.142426296

IUPAC Name

2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

59282-55-2

SMILES

OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+

InChI Key

FJGOEBQRHWKKJH-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037471)
Cell membrane (HMDB: HMDB0037471)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037471)

Source

Exogenous

Exogenous (HMDB: HMDB0037471)

Food

Food (HMDB: HMDB0037471)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037471)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037471)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 - 198 °C	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	0.22 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.58 m³·mol⁻¹	ChemAxon
Polarizability	56.46 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]+	223.206	30932474
DeepCCS	[M-H]-	221.343	30932474
DeepCCS	[M-2H]-	254.583	30932474
DeepCCS	[M+Na]+	228.812	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	233.9	32859911
AllCCS	[M+NH4]+	236.9	32859911
AllCCS	[M+Na]+	237.4	32859911
AllCCS	[M-H]-	229.9	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	234.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-O-p-Coumaroylvitexin	OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	7719.1	Standard polar	33892256
2''-O-p-Coumaroylvitexin	OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	5102.7	Standard non polar	33892256
2''-O-p-Coumaroylvitexin	OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	5979.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2''-O-p-Coumaroylvitexin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5710.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5812.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5750.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5716.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5754.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5744.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5766.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5630.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5675.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5701.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5645.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5659.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5677.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5651.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5637.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5653.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5624.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5657.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5645.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5684.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5655.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5618.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5669.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5634.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5627.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5701.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5727.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5715.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5467.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5507.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5469.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5469.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5515.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5519.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5506.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5541.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5512.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5497.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5509.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5458.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5549.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5529.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5548.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5492.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5511.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5539.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5489.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5518.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5492.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5473.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5505.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5456.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5495.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5463.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5445.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5477.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5485.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5466.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5473.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5490.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5536.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5493.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5500.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5306.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5369.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5361.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5343.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5352.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5379.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5386.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5393.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5362.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5366.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5380.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5343.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5413.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	5371.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5342.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5358.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5320.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5335.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5363.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5357.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5375.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5395.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5328.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5383.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5335.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5328.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5359.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5312.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5304.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5332.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5331.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5315.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5323.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5348.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5356.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5964.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	6044.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6007.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5982.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6000.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5986.2	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	5990.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6104.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6148.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6179.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	6127.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6126.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6156.3	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	6117.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6103.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6125.7	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	6086.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6117.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6122.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	6148.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=C3O2)C=C1	6119.8	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6093.9	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	6154.4	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6114.6	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6107.1	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	6177.0	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	6201.5	Semi standard non polar	33892256
2''-O-p-Coumaroylvitexin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC4=O)OC(CO)C(O)C2O)C=C1	6178.6	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 - 2''-O-p-Coumaroylvitexin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00si-8696360000-006712b42ab4a27fb858	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2970622000-c8a0ef86b5e9fa40a50b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS ("2''-O-p-Coumaroylvitexin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-p-Coumaroylvitexin 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 - 2''-O-p-Coumaroylvitexin 10V, Positive-QTOF	splash10-01ta-0400490000-7e768127254f9fc33a8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 20V, Positive-QTOF	splash10-00kb-1910740000-76092937e7e02b1476c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 40V, Positive-QTOF	splash10-0002-1693220000-568caced93ea78303957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 10V, Negative-QTOF	splash10-004i-0310490000-12a50e0921893d9acd12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 20V, Negative-QTOF	splash10-08fr-3912520000-de75389f903a275f79a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 40V, Negative-QTOF	splash10-03dj-1912000000-42e8d39933163bf40041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 10V, Negative-QTOF	splash10-004i-0000090000-83a872272123a7cce646	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 20V, Negative-QTOF	splash10-004i-0000090000-2f36647f90b146c4c58a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 40V, Negative-QTOF	splash10-0a4i-0900530000-ee77b475b80245bb1d57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 10V, Positive-QTOF	splash10-004i-0000090000-30399ef8b3026e8c4325	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 20V, Positive-QTOF	splash10-004i-0000090000-30399ef8b3026e8c4325	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-p-Coumaroylvitexin 40V, Positive-QTOF	splash10-03fr-0600960000-7d80ea8953ee88a709f2	2021-09-22	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

FDB016536

KNApSAcK ID

C00006301

Chemspider ID

35014421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752196

PDB ID

Not Available

ChEBI ID

176128

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 2''-O-p-Coumaroylvitexin (HMDB0037471)

MOL for HMDB0037471 (2''-O-p-Coumaroylvitexin)

3D MOL for HMDB0037471 (2''-O-p-Coumaroylvitexin)

3D SDF for HMDB0037471 (2''-O-p-Coumaroylvitexin)

3D-SDF for HMDB0037471 (2''-O-p-Coumaroylvitexin)

PDB for HMDB0037471 (2''-O-p-Coumaroylvitexin)

3D PDB for HMDB0037471 (2''-O-p-Coumaroylvitexin)

SMILES for HMDB0037471 (2''-O-p-Coumaroylvitexin)

INCHI for HMDB0037471 (2''-O-p-Coumaroylvitexin)

Structure for HMDB0037471 (2''-O-p-Coumaroylvitexin)

3D Structure for HMDB0037471 (2''-O-p-Coumaroylvitexin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra