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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:00 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033287

Secondary Accession Numbers

HMDB33287

Metabolite Identification

Common Name

Theaflagallin

Description

Theaflagallin belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Theaflagallin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make theaflagallin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflagallin.

Structure

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


  Mrv0541 05061307022D          

 29 32  0  0  0  0            999 V2000
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    3.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13  2  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0033287
     RDKit          3D
Theaflagallin
 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3443    0.4354   -3.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.4411   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.7107   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6440   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.8319    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    0.0460   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.0277   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.3955   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.4725   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.8443   -1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.1573    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    0.2106    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.5057    2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.2787    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.6841    1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.5348    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7141    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4265    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.0878    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1541    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.5058    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.7513    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -0.6199    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -0.9731    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -0.3861   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.4811   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.0315   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.1701   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0791   -3.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.0143   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.8873   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6385   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450   -0.1077   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.2176    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.7846    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.7398    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.0661    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.2953    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.7114    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5294    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.0601    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.6624    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -1.0677   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -0.7300   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.2043   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 16  5  1  0
 27 19  1  0
 14  7  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 29 45  1  0
M  END


  Mrv0541 05061307022D          

 29 32  0  0  0  0            999 V2000
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    3.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13  2  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033287

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)

> <INCHI_KEY>
KOXRJHMEFYNYME-UHFFFAOYSA-N

> <FORMULA>
C20H16O9

> <MOLECULAR_WEIGHT>
400.3356

> <EXACT_MASS>
400.07943211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58848759558052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.2376789230000001

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.435549779171673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.819056386769062

> <JCHEM_PKA_STRONGEST_BASIC>
3.049612106899716

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
105.21359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033287
     RDKit          3D
Theaflagallin
 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3443    0.4354   -3.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.4411   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.7107   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6440   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.8319    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    0.0460   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.0277   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.3955   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.4725   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.8443   -1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.1573    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    0.2106    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.5057    2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.2787    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.6841    1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.5348    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7141    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4265    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.0878    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1541    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.5058    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.7513    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -0.6199    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -0.9731    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -0.3861   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.4811   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.0315   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.1701   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0791   -3.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.0143   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.8873   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6385   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450   -0.1077   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.2176    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.7846    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.7398    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.0661    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.2953    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.7114    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5294    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.0601    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.6624    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -1.0677   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -0.7300   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.2043   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 16  5  1  0
 27 19  1  0
 14  7  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 29 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.789  -0.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.252  -0.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.569   5.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.086   4.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.734   1.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.291  -0.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.046   5.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.171   2.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.131   4.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.291  -3.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.774   0.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.648   3.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.789  -3.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.252  -3.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.251   0.503   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.483   7.211   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.654   3.885   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.251  -4.681   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.416  -0.549   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -1.161   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.447  -5.321   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.416  -3.629   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.252  -5.169   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.688   1.936   0.000  0.00  0.00           O+0
CONECT    1    7    8                                                       
CONECT    2    7   13                                                       
CONECT    3    8   12                                                       
CONECT    4    9   11                                                       
CONECT    5    9   15                                                       
CONECT    6   10   14                                                       
CONECT    7    1    2   16                                                  
CONECT    8    1    3   20                                                  
CONECT    9    4    5   21                                                  
CONECT   10    6   11   15                                                  
CONECT   11    4   10   22                                                  
CONECT   12    3   17   23                                                  
CONECT   13    2   18   24                                                  
CONECT   14    6   20   25                                                  
CONECT   15    5   10   29                                                  
CONECT   16    7   17   19                                                  
CONECT   17   12   16   26                                                  
CONECT   18   13   19   27                                                  
CONECT   19   16   18   28                                                  
CONECT   20    8   14   29                                                  
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0033287
HETATM    1  O1  UNL     1       1.344   0.435  -3.817  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.537   0.441  -2.571  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.439   0.711  -1.760  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.318   0.644  -0.378  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.048   0.832   0.102  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.904   0.046  -0.726  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.249  -0.028  -0.414  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.211  -0.395  -1.340  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.554  -0.472  -1.040  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.509  -0.844  -1.985  1.00  0.00           O  
HETATM   11  C8  UNL     1      -5.911  -0.157   0.263  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.964   0.211   1.196  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.423   0.506   2.471  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.623   0.279   0.866  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.689   0.684   1.941  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.244   0.535   1.557  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.822  -0.714   1.946  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.345   0.427   0.488  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.670   0.088   0.242  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.351  -0.154   1.416  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.677  -0.506   1.412  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.367  -0.751   2.607  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.345  -0.620   0.200  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.672  -0.973   0.219  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.698  -0.386  -0.993  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.300  -0.481  -2.232  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.352  -0.031  -0.942  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.844   0.170  -2.224  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.796   0.079  -3.236  1.00  0.00           O  
HETATM   30  H1  UNL     1      -0.432   1.014  -2.321  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.344   1.887  -0.067  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.919  -0.639  -2.353  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.945  -0.108  -2.552  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.971  -0.218   0.501  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.845   0.785   3.239  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.937   1.740   2.204  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.927   0.066   2.832  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.677   1.295   2.133  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.697  -0.711   2.932  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.107   0.529   1.518  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.813  -0.060   2.352  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.862  -0.662   3.474  1.00  0.00           H  
HETATM   43  H14 UNL     1       7.195  -1.068  -0.626  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.258  -0.730  -2.337  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.556   0.204  -4.199  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4    4   30
CONECT    4    5   18
CONECT    5    6   16   31
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   32
CONECT    9   10   11   11
CONECT   10   33
CONECT   11   12   34
CONECT   12   13   14   14
CONECT   13   35
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   20   27
CONECT   20   21   21   41
CONECT   21   22   23
CONECT   22   42
CONECT   23   24   25   25
CONECT   24   43
CONECT   25   26   27
CONECT   26   44
CONECT   27   28   28
CONECT   28   29
CONECT   29   45
END

HMDB0033287
     RDKit          3D
Theaflagallin
 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3443    0.4354   -3.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.4411   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.7107   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.6440   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.8319    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    0.0460   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.0277   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.3955   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.4725   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.8443   -1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.1573    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    0.2106    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.5057    2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.2787    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    0.6841    1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.5348    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7141    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4265    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.0878    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1541    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.5058    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.7513    2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -0.6199    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -0.9731    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -0.3861   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.4811   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.0315   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.1701   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0791   -3.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.0143   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.8873   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6385   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450   -0.1077   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.2176    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    0.7846    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.7398    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.0661    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.2953    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.7114    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5294    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.0601    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -0.6624    3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -1.0677   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583   -0.7300   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    0.2043   -4.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 16  5  1  0
 27 19  1  0
 14  7  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 29 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₉

Average Molecular Weight

400.3356

Monoisotopic Molecular Weight

400.07943211

IUPAC Name

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

Traditional Name

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

CAS Registry Number

102208-15-1

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1

InChI Identifier

InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)

InChI Key

KOXRJHMEFYNYME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Tropolone
Tropone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic ketone
Secondary alcohol
Ether
Polyol
Oxacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 - 204 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	105.21 m³·mol⁻¹	ChemAxon
Polarizability	38.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	191.822	31661259
DarkChem	[M-H]-	190.636	31661259
DeepCCS	[M+H]+	186.68	30932474
DeepCCS	[M-H]-	184.315	30932474
DeepCCS	[M-2H]-	217.834	30932474
DeepCCS	[M+Na]+	192.986	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	190.6	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theaflagallin	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1	5859.6	Standard polar	33892256
Theaflagallin	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1	3801.4	Standard non polar	33892256
Theaflagallin	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1	4430.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Theaflagallin,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1	4219.0	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O)C(O)=CC3=C1)O2	4189.2	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4262.9	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #4	C[Si](C)(C)OC1=C2C(O)=C(O)C(O)=CC2=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=CC1=O	4187.9	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C12	4211.9	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4207.3	Semi standard non polar	33892256
Theaflagallin,1TMS,isomer #7	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O	4261.4	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O)C(O)=CC3=C1)O2	4139.7	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	4112.2	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #11	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O	4171.6	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4099.3	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	4141.0	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	4177.0	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	4213.0	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O	4159.5	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4129.6	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C12	4092.6	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4119.5	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4173.8	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #20	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O	4207.4	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #21	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O[Si](C)(C)C	4145.4	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #3	C[Si](C)(C)OC1=C2C(O)=C(O)C(O)=CC2=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=CC1=O	4117.7	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C12	4119.4	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2C=C1O	4173.7	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O)=C1O	4204.3	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	4123.5	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C(O)=CC3=C1)O2	4063.1	Semi standard non polar	33892256
Theaflagallin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C(O)=CC3=C1)O2	4096.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3978.5	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O	4009.4	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2C=C1O	3971.5	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C12	3950.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #13	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2C=C1O	3974.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #14	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O	4055.3	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #15	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O)=C1O[Si](C)(C)C	4024.0	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3931.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3907.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3976.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3964.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C(O)=CC3=C1)O2	3949.5	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C(O)=CC3=C1)O2	3925.0	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3935.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O	3970.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3931.5	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #24	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O	3996.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3952.8	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	3936.9	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3981.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3977.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3957.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C(O)=CC3=C1)O2	3947.8	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	4016.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3985.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #32	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O	4026.3	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O[Si](C)(C)C	3986.2	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #34	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	3969.1	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #35	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O[Si](C)(C)C	4018.1	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3978.7	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O)=C1O	4018.9	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	3957.8	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	3948.5	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3995.6	Semi standard non polar	33892256
Theaflagallin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	4014.8	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3830.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3835.4	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	3803.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3837.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3835.4	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3817.8	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3847.8	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3851.8	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #17	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O	3889.5	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #18	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O[Si](C)(C)C	3883.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #19	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C2C=C1O	3848.4	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3772.9	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #20	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O[Si](C)(C)C	3911.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3806.4	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3902.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3840.9	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3857.5	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3894.1	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3889.2	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3822.5	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #28	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O	3847.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3837.2	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3852.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3863.3	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3865.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3880.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3877.2	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3888.1	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #35	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O[Si](C)(C)C	3925.5	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3812.5	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C(O)=CC3=C1)O2	3811.0	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3808.8	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O)=C1O	3838.7	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3799.2	Semi standard non polar	33892256
Theaflagallin,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C)=C1O	3824.7	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3712.0	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3768.6	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)OC2=C1	3756.4	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3781.6	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3790.4	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3798.2	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #15	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O[Si](C)(C)C	3818.4	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3829.3	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3864.5	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3860.4	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3855.4	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3804.1	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3803.0	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3850.5	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3744.3	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3755.6	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3786.8	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3794.3	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC3=C1)O2	3726.8	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #8	C[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C1O	3748.9	Semi standard non polar	33892256
Theaflagallin,5TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3752.5	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3724.7	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3756.3	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3762.1	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3764.0	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC3=C1)O2	3742.7	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)OC2=C1	3765.5	Semi standard non polar	33892256
Theaflagallin,6TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C)=C1	3820.3	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1	4508.0	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O)C(O)=CC3=C1)O2	4469.1	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4505.6	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2C(O)=C(O)C(O)=CC2=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=CC1=O	4442.6	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C12	4479.2	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4473.6	Semi standard non polar	33892256
Theaflagallin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O	4531.9	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O)C(O)=CC3=C1)O2	4703.5	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4626.7	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O	4697.1	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4630.8	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	4644.2	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4656.6	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4718.7	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O	4693.8	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4642.0	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C12	4642.6	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4659.2	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4730.4	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4720.1	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O)=C1O[Si](C)(C)C(C)(C)C	4675.9	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2C(O)=C(O)C(O)=CC2=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC1=O	4650.6	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C12	4697.9	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C2C=C1O	4720.1	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O)=C1O	4774.7	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4652.0	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O)C(O)=CC3=C1)O2	4609.6	Semi standard non polar	33892256
Theaflagallin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC3=C1)O2	4622.7	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4756.1	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O	4799.5	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C2C=C1O	4775.5	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C12	4746.7	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(O)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C2C=C1O	4775.1	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4834.4	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O)=C1O[Si](C)(C)C(C)(C)C	4817.8	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4697.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4711.7	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4760.7	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4786.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O)C(O)=CC3=C1)O2	4718.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC3=C1)O2	4691.5	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4737.9	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O	4752.5	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4720.3	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4779.8	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3=C1)O2	4762.0	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	4729.2	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4781.2	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4792.1	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4746.1	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC3=C1)O2	4731.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4807.3	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4789.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4813.1	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O[Si](C)(C)C(C)(C)C	4791.5	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C2C=C1O	4756.3	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4793.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4773.6	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O)=C1O	4804.2	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)OC2=C1	4725.4	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	4737.4	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4793.0	Semi standard non polar	33892256
Theaflagallin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4821.7	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4750.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3=C1)O2	4820.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)OC2=C1	4729.5	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4843.1	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4804.1	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4778.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4841.5	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4854.0	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4834.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O[Si](C)(C)C(C)(C)C	4844.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C2C=C1O	4767.6	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4745.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4840.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4736.5	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4851.7	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4813.0	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4769.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4840.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4849.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4742.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4797.7	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3=C1)O2	4826.3	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4849.0	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC3=C1)O2	4804.2	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC4=C3)OC2=C1	4786.6	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4854.0	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4865.6	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	4837.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O)=C4CC3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4829.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(=O)C(O)=C4C(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=CC4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4829.1	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=CC3=C1)O2	4718.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4791.5	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C2C(O)=C1O	4780.9	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=CC3=C1)O2	4750.8	Semi standard non polar	33892256
Theaflagallin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C2C(O[Si](C)(C)C(C)(C)C)=C1O	4804.2	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 - Theaflagallin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00yi-0219000000-89ddcf448a693e3bcbf5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflagallin GC-MS (4 TMS) - 70eV, Positive	splash10-0229-1101009000-7abdfbd2caf57f3da928	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflagallin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflagallin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Theaflagallin 10V, Positive-QTOF	splash10-0udi-0513900000-f7a5d90dc9500f29162f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 20V, Positive-QTOF	splash10-000i-0922100000-ffea4f691581c1270b98	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 40V, Positive-QTOF	splash10-00di-2930000000-7160f4e6bfe3928b4082	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 10V, Negative-QTOF	splash10-0002-0109000000-a07f215b379b4aa4c772	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 20V, Negative-QTOF	splash10-01pa-0569000000-ec7e94ec184278d6637e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 40V, Negative-QTOF	splash10-004i-2921000000-c09f95d7b777bc53966f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 10V, Negative-QTOF	splash10-0002-0009000000-8dbe7d75ae0aa96e9f7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 20V, Negative-QTOF	splash10-00ls-0229000000-2d0dfa1308b2c624aeb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 40V, Negative-QTOF	splash10-00bl-0932000000-66564314b8343379e233	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 10V, Positive-QTOF	splash10-0udi-0003900000-05f619a233432318f502	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 20V, Positive-QTOF	splash10-0f80-0971400000-d430934c420ff99dcbf6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflagallin 40V, Positive-QTOF	splash10-001r-0595000000-cb2d6c3059395ec196bb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011310

KNApSAcK ID

C00009352

Chemspider ID

35013579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73818214

PDB ID

Not Available

ChEBI ID

172637

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Theaflagallin (HMDB0033287)

MOL for HMDB0033287 (Theaflagallin)

3D MOL for HMDB0033287 (Theaflagallin)

3D SDF for HMDB0033287 (Theaflagallin)

3D-SDF for HMDB0033287 (Theaflagallin)

PDB for HMDB0033287 (Theaflagallin)

3D PDB for HMDB0033287 (Theaflagallin)

SMILES for HMDB0033287 (Theaflagallin)

INCHI for HMDB0033287 (Theaflagallin)

Structure for HMDB0033287 (Theaflagallin)

3D Structure for HMDB0033287 (Theaflagallin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra