Hmdb loader

Showing metabocard for Theaflavic acid (HMDB0040609)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:10:07 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040609
Secondary Accession Numbers
  • HMDB40609
Metabolite Identification
Common NameTheaflavic acid
DescriptionTheaflavic acid, also known as theaflavate, 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. Theaflavic acid has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaflavic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavic acid.
Structure
Data?1563863568
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040609 (Theaflavic acid)


  Mrv0541 05061311592D          

 31 34  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    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  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040609 (Theaflavic acid)

HMDB0040609
     RDKit          3D
Theaflavic acid
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.4199    3.1738   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    3.1820   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    4.2618   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    2.0669   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    2.1716   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.3279    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    1.8612    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.0087    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.6157    1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.7112    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.0270    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -2.4766    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.9249    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -4.2660    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -2.5111    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.1866    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.7123   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.0789    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.3741    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.4206    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    1.8854    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    2.9376    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.2799    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    0.2177   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -0.3966   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2242   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.3527   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.8753   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.7800   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.2517    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.0319   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    5.0192   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    2.9949   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    2.8321    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -3.4433    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -4.9194    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -3.2309    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.1277   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.8990    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    3.8628    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    1.6278   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.1555   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.2186   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -1.0648   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.4285    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -3.6790   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.2212   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 16 30  2  0
 30 31  1  0
 31  4  2  0
 30 10  1  0
 28 17  1  0
 26 19  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
 31 47  1  0
M  END
Download

3D SDF for HMDB0040609 (Theaflavic acid)


  Mrv0541 05061311592D          

 31 34  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    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  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040609

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)

> <INCHI_KEY>
SDSXQESYQIRNNR-UHFFFAOYSA-N

> <FORMULA>
C21H16O10

> <MOLECULAR_WEIGHT>
428.3457

> <EXACT_MASS>
428.074346732

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90001947310311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5537913165179382

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.969203957816978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3388254995890745

> <JCHEM_PKA_STRONGEST_BASIC>
2.5957582670492148

> <JCHEM_POLAR_SURFACE_AREA>
184.97999999999996

> <JCHEM_REFRACTIVITY>
107.04589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040609 (Theaflavic acid)

HMDB0040609
     RDKit          3D
Theaflavic acid
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.4199    3.1738   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    3.1820   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    4.2618   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    2.0669   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    2.1716   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.3279    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    1.8612    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.0087    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -0.6157    1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.7112    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.0270    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -2.4766    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.9249    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -4.2660    1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -2.5111    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.1866    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.7123   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.0789    0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.3741    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.4206    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    1.8854    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    2.9376    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.2799    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    0.2177   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -0.3966   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2242   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.3527   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.8753   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.7800   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.2517    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.0319   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    5.0192   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    2.9949   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    2.8321    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -3.4433    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -4.9194    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -3.2309    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.1277   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.8990    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    3.8628    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    1.6278   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.1555   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.2186   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -1.0648   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.4285    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -3.6790   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.2212   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 16 30  2  0
 30 31  1  0
 31  4  2  0
 30 10  1  0
 28 17  1  0
 26 19  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
 31 47  1  0
M  END
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PDB for HMDB0040609 (Theaflavic acid)

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       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
CONECT    1    7    9                                                       
CONECT    2    7   13                                                       
CONECT    3    8   12                                                       
CONECT    4    8   16                                                       
CONECT    5   10   14                                                       
CONECT    6   11   15                                                       
CONECT    7    1    2   21                                                  
CONECT    8    3    4   22                                                  
CONECT    9    1   10   17                                                  
CONECT   10    5    9   20                                                  
CONECT   11    6   12   16                                                  
CONECT   12    3   11   23                                                  
CONECT   13    2   18   24                                                  
CONECT   14    5   19   25                                                  
CONECT   15    6   20   26                                                  
CONECT   16    4   11   31                                                  
CONECT   17    9   18   19                                                  
CONECT   18   13   17   27                                                  
CONECT   19   14   17   28                                                  
CONECT   20   10   15   31                                                  
CONECT   21    7   29   30                                                  
CONECT   22    8                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
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3D PDB for HMDB0040609 (Theaflavic acid)

COMPND    HMDB0040609
HETATM    1  O1  UNL     1      -0.420   3.174  -1.532  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.650   3.182  -1.278  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.395   4.262  -1.703  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.231   2.067  -0.556  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.588   2.172  -0.328  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.419   1.328   0.418  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.584   1.861   0.895  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.201   0.009   0.734  1.00  0.00           C  
HETATM    9  O4  UNL     1      -5.197  -0.616   1.201  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.033  -0.711   0.602  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.245  -2.027   0.935  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.487  -2.477   1.337  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.186  -2.925   0.866  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.367  -4.266   1.197  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.942  -2.511   0.472  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.753  -1.187   0.142  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.587  -0.712  -0.277  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.257  -0.079   0.826  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.544   0.374   0.596  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.101   1.421   1.299  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.378   1.885   1.086  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.949   2.938   1.787  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.169   1.280   0.111  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.613   0.218  -0.608  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.387  -0.397  -1.582  1.00  0.00           O  
HETATM   26  C17 UNL     1       3.329  -0.224  -0.369  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.824  -1.353  -1.178  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.552  -1.875  -0.560  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.023  -2.780  -1.460  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.769  -0.252   0.193  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.414   1.032  -0.169  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.700   5.019  -1.085  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.138   2.995  -0.756  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.818   2.832   0.704  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.633  -3.443   1.580  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.601  -4.919   1.148  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.145  -3.231   0.438  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.608  -0.128  -1.201  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.504   1.899   2.056  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.820   3.863   1.398  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.161   1.628  -0.067  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.060  -1.155  -2.132  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.547  -2.219  -1.175  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.668  -1.065  -2.247  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.824  -2.429   0.357  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.373  -3.679  -1.363  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.364   1.221  -0.134  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   31   31
CONECT    5    6    6   33
CONECT    6    7    8
CONECT    7   34
CONECT    8    9    9   10
CONECT   10   11   11   30
CONECT   11   12   13
CONECT   12   35
CONECT   13   14   15   15
CONECT   14   36
CONECT   15   16   37
CONECT   16   17   30   30
CONECT   17   18   28   38
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   39
CONECT   21   22   23   23
CONECT   22   40
CONECT   23   24   41
CONECT   24   25   26   26
CONECT   25   42
CONECT   26   27
CONECT   27   28   43   44
CONECT   28   29   45
CONECT   29   46
CONECT   30   31
CONECT   31   47
END
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SMILES for HMDB0040609 (Theaflavic acid)

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
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INCHI for HMDB0040609 (Theaflavic acid)

InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TheaflavateGenerator
3,4,6-Trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylateHMDB
EpitheaflavateHMDB
Chemical FormulaC21H16O10
Average Molecular Weight428.3457
Monoisotopic Molecular Weight428.074346732
IUPAC Name3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid
Traditional Name1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid
CAS Registry Number30407-93-3
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
InChI Identifier
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
InChI KeySDSXQESYQIRNNR-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Tropolone
  • Tropone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Cyclic ketone
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility16380 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP1.48ALOGPS
logP1.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.05 m³·mol⁻¹ChemAxon
Polarizability40.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.2631661259
DarkChem[M-H]-194.69131661259
DeepCCS[M+H]+192.70130932474
DeepCCS[M-H]-190.30530932474
DeepCCS[M-2H]-223.49330932474
DeepCCS[M+Na]+198.71830932474
AllCCS[M+H]+197.632859911
AllCCS[M+H-H2O]+195.032859911
AllCCS[M+NH4]+200.032859911
AllCCS[M+Na]+200.732859911
AllCCS[M-H]-196.632859911
AllCCS[M+Na-2H]-196.432859911
AllCCS[M+HCOO]-196.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O5821.2Standard polar33892256
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O3785.0Standard non polar33892256
Theaflavic acidOC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O4581.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Theaflavic acid,1TMS,isomer #1C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C(=O)O)C=C(O)C2=O4381.5Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24362.9Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14419.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #4C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4428.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #5C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O)C2=C1C(=O)C(O)=CC(C(=O)O)=C24387.5Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #6C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C1=O4443.7Semi standard non polar33892256
Theaflavic acid,1TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14385.7Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24269.6Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #10C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24280.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14235.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14304.3Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #13C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14268.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #14C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14306.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14272.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #16C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14325.9Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #17C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O4342.0Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #18C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C4271.4Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14278.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14294.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #20C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C1=O4311.3Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #21C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14322.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4317.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #4C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)C2=C1C(=O)C(O)=CC(C(=O)O)=C24282.7Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C1=O4341.5Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14301.8Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #7C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14208.2Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24262.1Semi standard non polar33892256
Theaflavic acid,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24219.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14062.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14152.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #11C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O4188.6Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #12C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C4149.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14117.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C1=O4158.1Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14155.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #16C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14086.1Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #17C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C14054.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #18C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C14106.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14044.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24114.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #20C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24104.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #21C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24131.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #22C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14080.2Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #23C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24101.9Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #24C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14047.5Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #25C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14106.7Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #26C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14121.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #27C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14151.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #28C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C14105.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #29C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14128.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24076.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #30C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14069.5Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #31C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14127.9Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #32C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14173.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #33C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14141.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #34C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C4182.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #35C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14138.4Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24129.0Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14091.8Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #6C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14116.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #7C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14084.6Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14145.3Semi standard non polar33892256
Theaflavic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14097.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13949.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14002.0Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14005.4Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #12C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13994.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13957.8Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #14C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13981.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13923.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #16C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14010.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C14016.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C14033.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #19C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C4078.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13916.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #20C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14000.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #21C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13968.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #22C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13969.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #23C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13958.9Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #24C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13958.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13923.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #26C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13969.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #27C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24010.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #28C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13965.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #29C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13959.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #3C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C14005.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #30C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13945.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #31C[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C14011.5Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #32C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13972.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #33C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13987.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #34C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13973.7Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #35C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C14040.1Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C13949.3Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #5C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24010.4Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #6C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O24003.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13944.6Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #8C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O23982.2Semi standard non polar33892256
Theaflavic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13922.0Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C13891.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13854.2Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C13924.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13885.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13898.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13883.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13936.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #16C[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13916.5Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13897.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13942.7Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13921.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #2C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13900.4Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #20C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13888.3Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #21C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13911.8Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C13890.5Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #4C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13887.3Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13860.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13886.0Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O23923.6Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #8C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13879.1Semi standard non polar33892256
Theaflavic acid,5TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13871.8Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #1C[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C13898.1Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C13863.8Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C13907.1Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13874.4Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13845.3Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13866.6Semi standard non polar33892256
Theaflavic acid,6TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C13907.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C(=O)O)C=C(O)C2=O4695.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24631.3Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14657.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4698.6Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O)C2=C1C(=O)C(O)=CC(C(=O)O)=C24665.6Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C1=O4690.8Semi standard non polar33892256
Theaflavic acid,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14682.5Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24828.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24798.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14794.9Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14807.7Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14774.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14825.7Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14822.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14871.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O4868.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4801.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14847.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14836.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4848.2Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14867.3Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O4879.9Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C(O)=CC(C(=O)O)=C24859.5Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C1=O4889.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14883.6Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14733.8Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24780.4Semi standard non polar33892256
Theaflavic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24753.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14822.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14940.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O4949.6Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4901.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14918.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O4928.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14953.8Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14842.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14811.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14838.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O)=C14833.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24866.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24817.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24851.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14848.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24837.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14827.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14859.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14847.9Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14891.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14899.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14876.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #3CC(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)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24836.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14872.1Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14894.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14939.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14892.5Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4907.3Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14923.4Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24901.8Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14878.7Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14880.2Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #7CC(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)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14847.0Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14907.6Semi standard non polar33892256
Theaflavic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14886.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14883.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14913.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C14878.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14916.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14916.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #14CC(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)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14899.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14889.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14932.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14940.6Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14913.6Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C4922.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #2CC(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)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14845.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14935.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14854.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14911.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14910.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14890.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14872.8Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14904.9Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24867.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14853.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14886.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C14916.2Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14877.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C14908.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14893.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14941.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14932.4Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C14922.1Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C2C(=O)C(O)=C14894.7Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O24864.5Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24894.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C14880.3Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #8CC(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)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O24879.0Semi standard non polar33892256
Theaflavic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C14860.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0249600000-a7d136c880a94b1d74062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-3400069000-767bc9d4a35a30f1177c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaflavic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Positive-QTOFsplash10-03fr-0313900000-505618cfe8d22c2a289e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Positive-QTOFsplash10-000i-0924300000-5296c6e091fb34dcebbd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Positive-QTOFsplash10-0fk9-2952000000-ac24fa265ac61264f52d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Negative-QTOFsplash10-004i-0103900000-f2f85d22ce5ef4c061052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Negative-QTOFsplash10-0019-0569500000-55e01493b854e287479c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Negative-QTOFsplash10-004i-2911000000-6e1855150411dab73e042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Negative-QTOFsplash10-004i-0002900000-d560de3cbbb2053249952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Negative-QTOFsplash10-0159-0109200000-53599441ba1ca39869672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Negative-QTOFsplash10-1090-0698000000-097d23944f80f0cb96612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 10V, Positive-QTOFsplash10-01t9-0000900000-b387609bf15f7f5a6ab12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 20V, Positive-QTOFsplash10-01t9-0142900000-339b1ff8cd67f1b95f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavic acid 40V, Positive-QTOFsplash10-03di-0293100000-92afdaafeb77eb2ad1be2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID141
FooDB IDFDB020400
KNApSAcK IDC00058074
Chemspider ID4832726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6178836
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Theaflavic acid → 1-[5,7-dihydroxy-3-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic aciddetails
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Theaflavic acid → 6-{[8-carboxy-3,4-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-{[8-carboxy-3,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-{[8-carboxy-4,6-dihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Theaflavic acid → 3,4,5-trihydroxy-6-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carbonyloxy]oxane-2-carboxylic aciddetails
Enzyme Details
3. Glycine N-acyltransferase
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Reactions
Theaflavic acid → 2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic aciddetails