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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:56:56 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037687

Secondary Accession Numbers

HMDB37687

Metabolite Identification

Common Name

Prunus inhibitor b

Description

Prunus inhibitor b belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Prunus inhibitor b has been detected, but not quantified in, fruits. This could make prunus inhibitor b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Prunus inhibitor b.

Structure

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

  Mrv0541 05061309572D          

 41 47  0  0  0  0            999 V2000
    4.8989   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5920   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 30  1  0  0  0  0
M  END

HMDB0037687
     RDKit          3D
Prunus inhibitor b
 65 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061309572D          

 41 47  0  0  0  0            999 V2000
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 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  2  0  0  0  0
 23 11  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
 30 29  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 29  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 22  1  0  0  0  0
 40 30  1  0  0  0  0
 41 23  1  0  0  0  0
 41 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037687

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2

> <INCHI_KEY>
MXKKFADFYXJREN-UHFFFAOYSA-N

> <FORMULA>
C30H24O11

> <MOLECULAR_WEIGHT>
560.505

> <EXACT_MASS>
560.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.646164634066295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.8940974183333332

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.187769053046475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.748166891541448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2931729512486436

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
142.21540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037687
     RDKit          3D
Prunus inhibitor b
 65 71  0  0  0  0  0  0  0  0999 V2000
   -6.3370   -4.7628    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773   -3.7316    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -2.4395    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -1.3755    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.5247    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -0.3570    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    0.8620    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    2.0280    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    3.1789    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    4.3747   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    5.4960   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    4.4283   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    3.2500    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    3.4000    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    2.0324    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    0.7658    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.1708   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.3471   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.8736   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.8922   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -1.4265   -4.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.3978   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.1299   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.6192   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.8450   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.2905    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.8526    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.2882    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -0.8868    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -1.4649    2.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -1.4698    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -2.6407    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.8721   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.6156   -2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.8252   -2.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -0.4054   -2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.3256   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.2263    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.3573    2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.8148    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -3.9021    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.7067    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -2.2707    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.3794    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    3.1041    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    6.3637   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    5.3606   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.6859    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.9899    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.2785   -3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.4810   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.9799   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.7822    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.7662    3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984   -2.3016    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -3.0468   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -1.3440   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.2544   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    2.5374   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.0875   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.4249   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.1963    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.1070    3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -2.9775   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -4.8960    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  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  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 16 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 37  6  1  0
 38  6  1  0
 15  8  1  0
 23 17  1  0
 33 26  1  0
 36 22  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
 36 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  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       9.145  -6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.903  -3.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.379  -5.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.167  -4.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.642  -6.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.649  -5.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.572  -3.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.319   2.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.228  -0.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.633  -7.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.051  -5.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.106  -5.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.509  -4.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.036  -5.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.497   1.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.594  -6.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.114  -4.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.090  -6.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.076  -3.387   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.129   1.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.136  -6.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.219  -0.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.517  -3.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.398   0.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.021  -3.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.953  -1.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.602  -5.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.060  -4.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.218  -3.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.018  -3.406   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.300  -6.742   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.089   1.665   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.618  -4.194   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.457  -8.035   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.541  -1.919   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.160   3.263   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.805  -8.500   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.472  -1.702   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.564  -4.380   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.414  -1.702   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.134  -4.965   0.000  0.00  0.00           O+0
CONECT    1    6   12                                                       
CONECT    2    4   13                                                       
CONECT    3    5   13                                                       
CONECT    4    2   14                                                       
CONECT    5    3   14                                                       
CONECT    6    1   17                                                       
CONECT    7   12   19                                                       
CONECT    8   15   20                                                       
CONECT    9   15   22                                                       
CONECT   10   16   21                                                       
CONECT   11   18   23                                                       
CONECT   12    1    7   27                                                  
CONECT   13    2    3   30                                                  
CONECT   14    4    5   31                                                  
CONECT   15    8    9   32                                                  
CONECT   16   10   18   28                                                  
CONECT   17    6   19   33                                                  
CONECT   18   11   16   34                                                  
CONECT   19    7   17   35                                                  
CONECT   20    8   24   36                                                  
CONECT   21   10   27   37                                                  
CONECT   22    9   24   40                                                  
CONECT   23   11   25   41                                                  
CONECT   24   20   22   26                                                  
CONECT   25   23   26   28                                                  
CONECT   26   24   25   29                                                  
CONECT   27   12   21   39                                                  
CONECT   28   16   25   39                                                  
CONECT   29   26   30   38                                                  
CONECT   30   13   29   40   41                                             
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   29                                                            
CONECT   39   27   28                                                       
CONECT   40   22   30                                                       
CONECT   41   23   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0037687
HETATM    1  O1  UNL     1      -6.337  -4.763   1.671  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.477  -3.732   1.338  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.898  -2.439   1.669  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.066  -1.376   1.353  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.848  -1.525   0.731  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.022  -0.357   0.439  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.754   0.862   0.632  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.009   2.028   0.405  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.729   3.179   0.134  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.088   4.375  -0.095  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.865   5.496  -0.366  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.727   4.428  -0.052  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.013   3.250   0.227  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.356   3.400   0.267  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.623   2.032   0.456  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.830   0.766   0.686  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.441   0.171  -0.618  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.425  -0.347  -1.433  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.110  -0.874  -2.672  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.198  -0.892  -3.112  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.498  -1.427  -4.362  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.203  -0.398  -2.345  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.867   0.130  -1.098  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.865   0.619  -0.313  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.181   0.845  -0.715  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.193   0.291   0.226  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.518   0.853   1.441  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.457   0.288   2.289  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.097  -0.887   1.905  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.029  -1.465   2.727  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.793  -1.470   0.695  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.419  -2.641   0.290  1.00  0.00           O  
HETATM   33  C25 UNL     1       4.845  -0.872  -0.126  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.483   0.616  -2.147  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.443   1.825  -2.872  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.602  -0.405  -2.809  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.725  -0.326  -0.967  1.00  0.00           O  
HETATM   38  C28 UNL     1      -1.800  -0.226   1.303  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.231   0.357   2.509  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.467  -2.815   0.420  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.262  -3.902   0.714  1.00  0.00           C  
HETATM   42  H1  UNL     1      -6.045  -5.707   1.435  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.846  -2.271   2.162  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.388  -0.379   1.607  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.819   3.104   0.110  1.00  0.00           H  
HETATM   46  H5  UNL     1      -3.365   6.364  -0.534  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.219   5.361  -0.225  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.966   2.686   0.525  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.025   0.990   1.339  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.875  -1.278  -3.311  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.401  -1.481  -4.771  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.306   1.980  -0.568  1.00  0.00           H  
HETATM   53  H12 UNL     1       4.002   1.782   1.722  1.00  0.00           H  
HETATM   54  H13 UNL     1       5.684   0.766   3.233  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.498  -2.302   2.475  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.189  -3.047  -0.614  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.624  -1.344  -1.057  1.00  0.00           H  
HETATM   58  H17 UNL     1       4.525   0.254  -2.257  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.072   2.537  -2.276  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.551  -0.087  -3.897  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.044  -1.425  -2.856  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.294  -1.196   1.482  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.863  -0.107   3.290  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.519  -2.978  -0.071  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.953  -4.896   0.468  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3    3   41
CONECT    3    4   43
CONECT    4    5    5   44
CONECT    5    6   40
CONECT    6    7   37   38
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   13   47
CONECT   13   14   15   15
CONECT   14   48
CONECT   15   16
CONECT   16   17   38   49
CONECT   17   18   18   23
CONECT   18   19   37
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   23   36
CONECT   23   24
CONECT   24   25
CONECT   25   26   34   52
CONECT   26   27   27   33
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   31
CONECT   30   55
CONECT   31   32   33   33
CONECT   32   56
CONECT   33   57
CONECT   34   35   36   58
CONECT   35   59
CONECT   36   60   61
CONECT   38   39   62
CONECT   39   63
CONECT   40   41   41   64
CONECT   41   65
END

HMDB0037687
     RDKit          3D
Prunus inhibitor b
 65 71  0  0  0  0  0  0  0  0999 V2000
   -6.3370   -4.7628    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773   -3.7316    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -2.4395    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -1.3755    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.5247    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -0.3570    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    0.8620    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    2.0280    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    3.1789    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    4.3747   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    5.4960   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    4.4283   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    3.2500    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    3.4000    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    2.0324    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    0.7658    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.1708   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.3471   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.8736   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.8922   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -1.4265   -4.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.3978   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.1299   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.6192   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.8450   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.2905    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    0.8526    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    0.2882    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -0.8868    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -1.4649    2.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -1.4698    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -2.6407    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.8721   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.6156   -2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.8252   -2.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -0.4054   -2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.3256   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.2263    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.3573    2.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.8148    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -3.9021    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.7067    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -2.2707    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -0.3794    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    3.1041    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    6.3637   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    5.3606   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.6859    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.9899    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.2785   -3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.4810   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.9799   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.7822    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.7662    3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984   -2.3016    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -3.0468   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -1.3440   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.2544   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    2.5374   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.0875   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.4249   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.1963    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.1070    3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -2.9775   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -4.8960    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  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  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 18 37  1  0
 16 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
 37  6  1  0
 38  6  1  0
 15  8  1  0
 23 17  1  0
 33 26  1  0
 36 22  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 19 50  1  0
 21 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
 36 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',4',5,7-pentahydroxyflavan	HMDB
ent-Epiafzelechin(2a->7,4a->8)catechin	HMDB
PIb	HMDB

Chemical Formula

C₃₀H₂₄O₁₁

Average Molecular Weight

560.505

Monoisotopic Molecular Weight

560.13186161

IUPAC Name

5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

Traditional Name

5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

CAS Registry Number

83889-81-0

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2

InChI Key

MXKKFADFYXJREN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Pyranoflavonoid
Flavan-3-ol
Hydroxyflavonoid
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Pyranochromene
Chromane
1-benzopyran
Benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketal
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037687)
Cell membrane (HMDB: HMDB0037687)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037687)

Source

Exogenous

Exogenous (HMDB: HMDB0037687)

Food

Food (HMDB: HMDB0037687)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037687)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037687)

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	0.089 g/L	ALOGPS
logP	2.61	ALOGPS
logP	3.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.22 m³·mol⁻¹	ChemAxon
Polarizability	55.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	225.014	31661259
DarkChem	[M-H]-	217.671	31661259
DeepCCS	[M+H]+	216.448	30932474
DeepCCS	[M-H]-	214.178	30932474
DeepCCS	[M-2H]-	247.419	30932474
DeepCCS	[M+Na]+	222.361	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.1	32859911
AllCCS	[M+NH4]+	235.4	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	227.7	32859911
AllCCS	[M+HCOO]-	229.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prunus inhibitor b	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O	6822.8	Standard polar	33892256
Prunus inhibitor b	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O	5111.4	Standard non polar	33892256
Prunus inhibitor b	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O	5739.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prunus inhibitor b,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C(O)=C1)C4O	5430.6	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5492.2	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5513.5	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5504.4	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5451.8	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #6	C[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C12	5420.7	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5516.5	Semi standard non polar	33892256
Prunus inhibitor b,1TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5454.8	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5359.1	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5398.9	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5414.5	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5329.7	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5389.0	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5417.2	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5390.9	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O	5432.0	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5442.4	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5365.2	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5352.5	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5408.4	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5413.5	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5383.7	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5349.3	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5345.7	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5375.4	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5331.2	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5367.5	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5318.1	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5385.2	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5387.4	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5339.7	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5379.6	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5387.8	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #7	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C(O)=C1)C4O[Si](C)(C)C	5321.7	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5389.2	Semi standard non polar	33892256
Prunus inhibitor b,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5360.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5298.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5250.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5320.3	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5234.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5270.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5300.4	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5232.4	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5243.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5269.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5241.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5304.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5280.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5245.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5259.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5165.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5193.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5222.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5179.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5266.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5152.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5188.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5186.3	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5252.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5236.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5231.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O[Si](C)(C)C	5177.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5265.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5295.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5215.4	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O[Si](C)(C)C	5240.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5200.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O	5225.3	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5249.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5276.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5207.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #41	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5188.3	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5220.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5219.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5257.8	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5214.0	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5245.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5191.9	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5213.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #49	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5209.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5294.5	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5258.1	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5252.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5218.3	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5220.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #54	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5218.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5249.6	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5245.2	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5242.4	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5259.4	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O	5295.7	Semi standard non polar	33892256
Prunus inhibitor b,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5322.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5057.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5091.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5113.4	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5120.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5145.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5119.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5152.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5033.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5060.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5096.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5128.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O	5088.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5103.4	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5089.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5161.4	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5199.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5123.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O[Si](C)(C)C	5161.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5014.5	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5046.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5071.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5088.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5120.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O[Si](C)(C)C	5069.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5110.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5098.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5110.5	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5152.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5150.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	4969.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	4998.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	4991.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5046.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5094.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5038.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O[Si](C)(C)C	4984.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5082.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5114.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5023.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O[Si](C)(C)C	5076.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #46	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5040.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	4983.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	4984.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5069.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C	5178.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5021.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O[Si](C)(C)C	5089.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5116.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5020.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O[Si](C)(C)C	5087.2	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5123.4	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	4992.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5015.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1O	5022.0	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5058.4	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5037.1	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C	5013.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5049.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5005.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #63	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5015.9	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5049.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5045.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5032.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5046.5	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5072.8	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5077.5	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3C2C1O	5068.3	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5078.7	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5104.6	Semi standard non polar	33892256
Prunus inhibitor b,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)=CC=C1O	5078.6	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C(O)=C1)C4O	5686.4	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5745.2	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5757.0	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5731.7	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5700.9	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C12	5664.1	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5737.8	Semi standard non polar	33892256
Prunus inhibitor b,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5705.9	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5897.8	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3C2C1O	5911.7	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C5)O2)C3O)C=C1	5944.7	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)=CC=C1O	5851.2	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O[Si](C)(C)C(C)(C)C	5908.0	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5924.6	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5906.1	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3C2C1O	5935.6	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C5)O2)C3O)C=C1	5968.6	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1O	5872.8	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5865.3	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1O	5944.4	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5928.9	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5898.2	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O[Si](C)(C)C(C)(C)C	5854.1	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5863.0	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5900.3	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5835.7	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5873.2	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C(O)=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5841.8	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O)C5)O2)C3O)C=C1	5915.6	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5935.0	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5865.6	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C(O)=C5)OC4=C3C2C1O	5903.7	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5914.4	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C(O)=C1)C4O[Si](C)(C)C(C)(C)C	5829.5	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5901.9	Semi standard non polar	33892256
Prunus inhibitor b,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)=CC=C1O	5881.0	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 - Prunus inhibitor b GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-1650490000-5d23b4b4235622fff9e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (1 TMS) - 70eV, Positive	splash10-01dr-9010024000-9cb5ade951b6c3fea532	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS ("Prunus inhibitor b,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunus inhibitor b GC-MS (TMS_2_15) - 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 - Prunus inhibitor b 10V, Positive-QTOF	splash10-03dl-1113390000-8e4c1dde10b9d9acb951	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 20V, Positive-QTOF	splash10-0a4l-1424940000-4132471214d329c47c74	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 40V, Positive-QTOF	splash10-0002-9412010000-398275f8f0e6dc21b904	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 10V, Negative-QTOF	splash10-0a4i-0110190000-44901bbf8647b9f7db75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 20V, Negative-QTOF	splash10-0pbc-1921360000-14bb79c5fc2a2c9b0229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 40V, Negative-QTOF	splash10-05di-0920000000-3def5e5ebd4ab57aa9b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 10V, Positive-QTOF	splash10-03di-0000090000-40ad08aff1a03498f8a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 20V, Positive-QTOF	splash10-03di-0010490000-b5f18da92e06cb7d3d09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 40V, Positive-QTOF	splash10-0abi-0410960000-e4e8151dec389e0e860f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 10V, Negative-QTOF	splash10-0a4i-0000090000-f1af39007edb9d799840	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 20V, Negative-QTOF	splash10-0a4i-0100290000-6bc2efff14ad0eed777b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunus inhibitor b 40V, Negative-QTOF	splash10-004i-1732950000-8a92d1083764696ccbf3	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

FDB016814

KNApSAcK ID

Not Available

Chemspider ID

35014459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14586216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Prunus inhibitor b → 5-(4-hydroxy-3-methoxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Prunus inhibitor b → [5-(3,4-dihydroxyphenyl)-6,9,17,19-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl]oxidanesulfonic acid	details
Prunus inhibitor b → [5-(3,4-dihydroxyphenyl)-9,17,19,21-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl]oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Prunus inhibitor b → 3,4,5-trihydroxy-6-{2-hydroxy-5-[6,9,17,19,21-pentahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-5-yl]phenoxy}oxane-2-carboxylic acid	details
Prunus inhibitor b → 6-{[5-(3,4-dihydroxyphenyl)-6,17,19,21-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunus inhibitor b → 6-{4-[5-(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-13-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunus inhibitor b → 6-{[5-(3,4-dihydroxyphenyl)-6,9,19,21-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunus inhibitor b → 6-{[5-(3,4-dihydroxyphenyl)-6,9,17,21-tetrahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-19-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunus inhibitor b → 3,4,5-trihydroxy-6-{2-hydroxy-4-[6,9,17,19,21-pentahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-5-yl]phenoxy}oxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Prunus inhibitor b → {2-hydroxy-5-[6,9,17,19,21-pentahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-5-yl]phenyl}oxidanesulfonic acid	details

Showing metabocard for Prunus inhibitor b (HMDB0037687)

MOL for HMDB0037687 (Prunus inhibitor b)

3D MOL for HMDB0037687 (Prunus inhibitor b)

3D SDF for HMDB0037687 (Prunus inhibitor b)

3D-SDF for HMDB0037687 (Prunus inhibitor b)

PDB for HMDB0037687 (Prunus inhibitor b)

3D PDB for HMDB0037687 (Prunus inhibitor b)

SMILES for HMDB0037687 (Prunus inhibitor b)

INCHI for HMDB0037687 (Prunus inhibitor b)

Structure for HMDB0037687 (Prunus inhibitor b)

3D Structure for HMDB0037687 (Prunus inhibitor b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions