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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:13 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029256

Secondary Accession Numbers

HMDB29256

Metabolite Identification

Common Name

Isoneotheaflavin

Description

Isoneotheaflavin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on Isoneotheaflavin.

Structure

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


  Mrv0541 02241212102D          

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 29 41  1  1  0  0  0
M  END

HMDB0029256
     RDKit          3D
Isoneotheaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212102D          

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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 34  1  6  0  0  0
 29 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0029256

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28?,29?/m0/s1

> <INCHI_KEY>
IPMYMEWFZKHGAX-YFVLFDEISA-N

> <FORMULA>
C29H24O12

> <MOLECULAR_WEIGHT>
564.4937

> <EXACT_MASS>
564.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.86684887815257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6-trihydroxy-1,8-bis[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.8282637426666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.06620696050695

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.890394159617569

> <JCHEM_PKA_STRONGEST_BASIC>
7.945693753599854

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
144.26740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6-trihydroxy-1,8-bis[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029256
     RDKit          3D
Isoneotheaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
   -0.3242   -5.5520    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -4.4170    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -4.1267   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -5.2231   -1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -2.8610   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.6535   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.6685   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.6396   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.5683   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    2.7808   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    3.7123   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    4.9168   -1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    3.4041    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    2.1816    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    1.9365    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.2861    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.0048    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.5742    1.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4878    0.3027    2.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -1.3419    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.1471    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.3783    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.0648    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2907    1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.1570    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.9839    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    1.9159    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.8381    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    3.0394    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    3.2169   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    4.3172   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.3003    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.3132   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.8634   -0.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    0.8693   -1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -2.1518    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -3.5084    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -4.2293    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.2070    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -5.5832    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -3.5190    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -6.1504   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.8278   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.9957   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    3.0698   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    5.1015   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    4.0795    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    1.0877    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -0.7115    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    0.1240    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.5824    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    1.1805    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.3923    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.5038    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    0.1239    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    1.1450    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    3.7650   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    4.9928   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.4396    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    3.0579   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.5469   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.1997   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -1.5906    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.7551    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -6.1733    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 18  7  1  0
 41 21  1  0
 16  9  1  0
 34 23  1  0
 32 25  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 20 53  1  0
 23 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  6
 35 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  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  C   UNK     0      -5.595  -0.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.141   1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.708   1.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.374   0.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.145  -0.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.673  -1.109   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.192  -1.784   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.629  -3.218   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.728  -1.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.040   1.637   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.293   0.867   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.040   3.177   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.293   3.947   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.374   3.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.708   3.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.248   4.203   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.581   3.433   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.915   4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.915   5.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.581   6.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.248   5.743   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.914   6.513   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.249   6.513   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.249   8.053   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.583   5.743   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.583   4.203   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.916   3.433   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.341   3.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.118  -2.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.452  -2.936   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.785  -2.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.785  -0.626   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.452   0.144   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.118  -0.626   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.119   0.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.453  -0.626   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.786   0.144   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.453  -2.166   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.119  -2.936   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.119  -4.476   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.784  -2.936   0.000  0.00  0.00           O+0
CONECT    1    2    9   34                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    1                                                       
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18                                                       
CONECT   29   30   34   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29    1                                                  
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40                                                  
CONECT   40   39                                                            
CONECT   41   29                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0029256
HETATM    1  O1  UNL     1      -0.324  -5.552   0.538  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.480  -4.417   0.015  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.664  -4.127  -0.644  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.393  -5.223  -1.042  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.161  -2.861  -0.928  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.814  -1.654  -0.321  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.859  -0.669  -0.178  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.579   0.640  -0.570  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.610   1.568  -0.377  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.648   2.781  -1.023  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.670   3.712  -0.833  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.673   4.917  -1.501  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.679   3.404   0.035  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.686   2.182   0.714  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.736   1.937   1.571  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.657   1.286   0.501  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.708   0.005   1.261  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.308  -0.574   1.304  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.488   0.303   2.002  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.549  -1.342   0.201  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.561  -2.147   0.218  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.738  -1.378   0.251  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.654   0.065   0.446  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.950   0.291   1.188  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.910   1.157   0.853  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.254   0.984   1.212  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.188   1.916   0.841  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.536   1.838   1.142  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.802   3.039   0.102  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.485   3.217  -0.257  1.00  0.00           C  
HETATM   31  O9  UNL     1       4.029   4.317  -0.999  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.576   2.300   0.110  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.120   2.313  -0.267  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.958   0.863  -0.784  1.00  0.00           C  
HETATM   35  O10 UNL     1       1.012   0.869  -1.748  1.00  0.00           O  
HETATM   36  C26 UNL     1       2.884  -2.152   0.214  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.953  -3.508   0.151  1.00  0.00           C  
HETATM   38  O11 UNL     1       4.125  -4.229   0.122  1.00  0.00           O  
HETATM   39  C28 UNL     1       1.766  -4.207   0.119  1.00  0.00           C  
HETATM   40  O12 UNL     1       1.774  -5.583   0.056  1.00  0.00           O  
HETATM   41  C29 UNL     1       0.595  -3.519   0.152  1.00  0.00           C  
HETATM   42  H1  UNL     1      -2.031  -6.150  -0.849  1.00  0.00           H  
HETATM   43  H2  UNL     1      -2.900  -2.828  -1.710  1.00  0.00           H  
HETATM   44  H3  UNL     1      -3.771  -0.996  -0.745  1.00  0.00           H  
HETATM   45  H4  UNL     1      -2.881   3.070  -1.720  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.084   5.102  -2.387  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.492   4.080   0.220  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.809   1.088   2.066  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.310  -0.711   0.649  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.120   0.124   2.285  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.284  -1.582   1.745  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.886   1.181   2.086  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.431  -0.392   0.631  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.045   0.504   1.207  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.560   0.124   1.784  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.016   1.145   1.649  1.00  0.00           H  
HETATM   57  H16 UNL     1       6.541   3.765  -0.194  1.00  0.00           H  
HETATM   58  H17 UNL     1       4.715   4.993  -1.274  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.573   2.440   0.692  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.891   3.058  -1.024  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.921   0.547  -1.196  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.117   0.200  -2.470  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.837  -1.591   0.243  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.017  -3.755   0.161  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.585  -6.173   0.049  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    5    5
CONECT    4   42
CONECT    5    6   43
CONECT    6    7   20   20
CONECT    7    8   18   44
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   45
CONECT   11   12   13   13
CONECT   12   46
CONECT   13   14   47
CONECT   14   15   16   16
CONECT   15   48
CONECT   16   17
CONECT   17   18   49   50
CONECT   18   19   51
CONECT   19   52
CONECT   20   21   53
CONECT   21   22   22   41
CONECT   22   23   36
CONECT   23   24   34   54
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   55
CONECT   27   28   29   29
CONECT   28   56
CONECT   29   30   57
CONECT   30   31   32   32
CONECT   31   58
CONECT   32   33
CONECT   33   34   59   60
CONECT   34   35   61
CONECT   35   62
CONECT   36   37   37   63
CONECT   37   38   39
CONECT   38   64
CONECT   39   40   41   41
CONECT   40   65
END

HMDB0029256
     RDKit          3D
Isoneotheaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
   -0.3242   -5.5520    0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -4.4170    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -4.1267   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -5.2231   -1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -2.8610   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.6535   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.6685   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.6396   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.5683   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    2.7808   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    3.7123   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    4.9168   -1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    3.4041    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    2.1816    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    1.9365    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.2861    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075    0.0048    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.5742    1.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4878    0.3027    2.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -1.3419    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.1471    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.3783    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.0648    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2907    1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.1570    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.9839    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    1.9159    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    1.8381    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    3.0394    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    3.2169   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    4.3172   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.3003    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.3132   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.8634   -0.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    0.8693   -1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -2.1518    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -3.5084    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -4.2293    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.2070    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -5.5832    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -3.5190    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -6.1504   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.8278   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.9957   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    3.0698   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    5.1015   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    4.0795    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    1.0877    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -0.7115    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    0.1240    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.5824    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    1.1805    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.3923    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.5038    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    0.1239    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    1.1450    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    3.7650   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    4.9928   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.4396    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    3.0579   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.5469   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.1997   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -1.5906    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.7551    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -6.1733    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 18  7  1  0
 41 21  1  0
 16  9  1  0
 34 23  1  0
 32 25  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 20 53  1  0
 23 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  6
 35 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₂₄O₁₂

Average Molecular Weight

564.4937

Monoisotopic Molecular Weight

564.126776232

IUPAC Name

3,4,6-trihydroxy-1,8-bis[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

Traditional Name

3,4,6-trihydroxy-1,8-bis[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28?,29?/m0/s1

InChI Key

IPMYMEWFZKHGAX-YFVLFDEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Benzopyran
Chromane
1-benzopyran
Tropolone
Tropone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029256)
Cytoplasm (HMDB: HMDB0029256)

Source

Endogenous

Endogenous (HMDB: HMDB0029256)

Plant

Plant (HMDB: HMDB0029256)

Exogenous

Food

Food (HMDB: HMDB0029256)

Process

Not Available

Role

Not Available

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	0.22 g/L	ALOGPS
logP	1.84	ALOGPS
logP	2.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.27 m³·mol⁻¹	ChemAxon
Polarizability	54.87 Å³	ChemAxon
Number of Rings	6	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]+	223.63	31661259
DarkChem	[M-H]-	220.449	31661259
DeepCCS	[M+H]+	221.586	30932474
DeepCCS	[M-H]-	219.69	30932474
DeepCCS	[M-2H]-	252.93	30932474
DeepCCS	[M+Na]+	227.312	30932474
AllCCS	[M+H]+	233.0	32859911
AllCCS	[M+H-H2O]+	231.2	32859911
AllCCS	[M+NH4]+	234.6	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	230.9	32859911
AllCCS	[M+Na-2H]-	232.4	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoneotheaflavin	O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O	7406.0	Standard polar	33892256
Isoneotheaflavin	O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O	4722.8	Standard non polar	33892256
Isoneotheaflavin	O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O	6167.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoneotheaflavin,1TMS,isomer #1	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)C=C(O)C2=O	5690.1	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O	5786.1	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)=C2	5711.2	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C1=O	5718.2	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #5	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C(=O)C(O)=C1	5676.9	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5703.9	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5739.0	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5744.0	Semi standard non polar	33892256
Isoneotheaflavin,1TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5705.8	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5642.3	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5675.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5704.4	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5676.0	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(=O)C2=C1O	5693.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5687.1	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5639.2	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5658.1	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5628.9	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5658.7	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5627.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5663.5	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O[Si](C)(C)C)=C2	5641.2	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O[Si](C)(C)C)=C2C1=O	5642.5	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5645.1	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5607.7	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C1=O	5632.2	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5644.7	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5609.8	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5627.0	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5646.7	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5642.3	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O	5713.4	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5619.9	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5611.9	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5625.8	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5603.3	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5651.4	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5627.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5614.1	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)=C2	5656.8	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(O)=C2C1=O	5647.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5659.6	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5634.2	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #8	C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C1	5628.3	Semi standard non polar	33892256
Isoneotheaflavin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5701.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5462.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5502.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5474.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5474.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5514.1	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5513.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5511.0	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(=O)C2=C1O	5547.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5536.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5513.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5482.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5519.1	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5475.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O[Si](C)(C)C)=C2	5519.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C1=O	5496.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5499.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5483.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(O)=C2C1=O	5517.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5455.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5513.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5493.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5427.0	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5480.1	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5482.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5484.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5433.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5427.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5500.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5474.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5481.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5427.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5430.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5500.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5486.0	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5424.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5488.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5485.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5508.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5510.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5480.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5476.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5527.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5503.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5494.1	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5469.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5405.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5464.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5418.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5407.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5470.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5460.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5408.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5406.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5466.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #59	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5403.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5467.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5468.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5478.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5471.3	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5459.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O[Si](C)(C)C)=C2C1=O	5489.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #65	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5457.1	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5463.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #67	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5454.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #68	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5497.0	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5480.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5492.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5453.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5452.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5488.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=O)O2	5476.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5458.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #75	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5453.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5459.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5457.5	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5466.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #79	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5464.9	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5517.7	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5449.2	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #81	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5384.8	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #82	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5396.4	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #83	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5398.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #84	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5384.6	Semi standard non polar	33892256
Isoneotheaflavin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5487.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5260.8	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5244.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5229.8	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #101	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5232.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5225.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #103	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5223.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=O)O2	5293.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5165.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #106	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5228.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5225.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #108	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5239.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #109	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5237.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5315.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5312.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5301.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #112	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5311.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #113	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5243.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5242.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #115	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5243.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #116	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5309.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5306.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5301.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]1O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=O)O2	5301.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5303.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #120	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5243.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #121	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5305.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #122	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5240.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #123	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5241.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #124	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5242.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5242.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #126	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5185.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5234.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5228.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5299.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5301.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5302.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=O)O2	5354.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5241.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5243.8	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5302.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5301.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5354.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5325.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5254.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5247.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5316.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5313.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5234.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5234.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5314.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5306.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5309.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5308.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5354.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5245.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5306.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5304.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5247.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5314.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5343.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5238.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5315.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	5313.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5299.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5330.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5371.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5377.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5389.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5230.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5302.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5304.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5241.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5297.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5289.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C1=O	5356.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #53	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5307.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5354.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5354.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5292.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #57	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5270.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5248.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5189.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5293.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #60	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5185.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #61	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5242.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5324.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5273.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5261.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5335.6	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5242.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #67	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5232.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #68	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5310.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5190.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5341.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5240.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)OC2=C1	5241.9	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5315.8	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5260.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5259.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5324.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5230.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5232.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=O)O2	5297.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #79	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5182.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C)C3=O)O2	5312.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #80	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5236.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #81	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@@H]1O[Si](C)(C)C)C=C(O)C3=O)O2	5236.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #82	C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5254.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #83	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5244.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #84	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5266.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5322.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5318.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5343.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5307.4	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C(O)=C1)O2	5333.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@@H]5O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	5248.5	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C1)O2	5314.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #91	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5382.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #92	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5242.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	5170.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #94	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5168.0	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #95	C[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5229.2	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C3)OC2=C1	5242.3	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5225.7	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5305.1	Semi standard non polar	33892256
Isoneotheaflavin,4TMS,isomer #99	C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C3OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5170.7	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)C=C(O)C2=O	5902.8	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O	5969.5	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)=C2	5933.2	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C1=O	5909.1	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C(=O)C(O)=C1	5888.1	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	5895.0	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	5910.7	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	5912.7	Semi standard non polar	33892256
Isoneotheaflavin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	5896.6	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	6084.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	6098.9	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C4C(=O)C(O)=C3)OC2=C1	6127.1	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C(O)=C1)O2	6099.3	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C(O)C(=O)C2=C1O	6132.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6131.2	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6095.3	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	6103.9	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O)C3=O)O2	6074.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C3)OC2=C1	6105.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C1)O2	6076.0	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	6096.9	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O[Si](C)(C)C(C)(C)C)=C2	6104.3	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	6106.3	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	6092.7	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C1)O2	6073.2	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C1=O	6082.1	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C1	6090.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O2	6072.7	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	6074.7	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	6085.4	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C(O)C4=O)OC2=C1	6082.3	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=C2C=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(=O)C2=C1O	6141.9	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC(O)=C(O)C3=C1C=C(C1OC4=CC(O)=CC(O)=C4C[C@@H]1O[Si](C)(C)C(C)(C)C)C=C(O)C3=O)O2	6070.0	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	6060.5	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	6067.2	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C[C@@H]4O)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	6058.6	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	6081.1	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C6C[C@@H]5O)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	6068.4	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)C(C3=CC(O)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C1	6059.5	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(O)=CC(C1OC3=CC(O)=CC(O)=C3C[C@@H]1O)=C2	6117.8	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C1=O	6097.4	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC4=C(C5OC6=CC(O)=CC(O)=C6C[C@@H]5O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C4C(=O)C(O)=C3)OC2=C1	6096.0	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)C(C1=CC3=C(C4OC5=CC(O)=CC(O)=C5C[C@@H]4O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C3C(=O)C(O)=C1)O2	6080.1	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C3OC4=CC(O)=CC(O)=C4C[C@@H]3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C1	6086.7	Semi standard non polar	33892256
Isoneotheaflavin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C3OC5=CC(O)=CC(O)=C5C[C@@H]3O)C=C(O)C4=O)OC2=C1	6125.7	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 - Isoneotheaflavin GC-MS (1 TMS) - 70eV, Positive	splash10-0avi-1100619000-3afd66851f2266e95bec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS ("Isoneotheaflavin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 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 - Isoneotheaflavin 10V, Positive-QTOF	splash10-014j-0400190000-218d70d19413ee7cc78e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 20V, Positive-QTOF	splash10-000i-0901130000-793f452e609155e8ff11	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 40V, Positive-QTOF	splash10-00di-0910110000-dff36838b14ec4fb4143	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 10V, Negative-QTOF	splash10-03di-0100090000-7b24376c9901e3bbb5da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 20V, Negative-QTOF	splash10-002r-0612790000-4dfcf631fca00d879bfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 40V, Negative-QTOF	splash10-004i-1900020000-4032ca59e62d225d313a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 10V, Positive-QTOF	splash10-014i-0000090000-f2b4bf002656eef2492e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 20V, Positive-QTOF	splash10-014j-0303190000-5dc21846f63a7940bcb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 40V, Positive-QTOF	splash10-000b-0419360000-794e8d15ae4bf33f80e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 10V, Negative-QTOF	splash10-03di-0000090000-555ac8796d0abe599446	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 20V, Negative-QTOF	splash10-01rj-0700190000-600193a74cda9e1345b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 40V, Negative-QTOF	splash10-00ou-0935330000-62945cb9fad2ac94283d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

149

FooDB ID

FDB000098

KNApSAcK ID

Not Available

Chemspider ID

35032844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750829

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Isoneotheaflavin (HMDB0029256)

MOL for HMDB0029256 (Isoneotheaflavin)

3D MOL for HMDB0029256 (Isoneotheaflavin)

3D SDF for HMDB0029256 (Isoneotheaflavin)

3D-SDF for HMDB0029256 (Isoneotheaflavin)

PDB for HMDB0029256 (Isoneotheaflavin)

3D PDB for HMDB0029256 (Isoneotheaflavin)

SMILES for HMDB0029256 (Isoneotheaflavin)

INCHI for HMDB0029256 (Isoneotheaflavin)

Structure for HMDB0029256 (Isoneotheaflavin)

3D Structure for HMDB0029256 (Isoneotheaflavin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra