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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:52 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029513

Secondary Accession Numbers

HMDB29513

Metabolite Identification

Common Name

Myricatin

Description

Myricatin belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on Myricatin.

Structure

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


  Mrv0541 05061304482D          

 38 41  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 15  4  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 22  2  0  0  0  0
 35 14  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 15  1  0  0  0  0
 38 32  1  0  0  0  0
 38 33  2  0  0  0  0
 38 34  2  0  0  0  0
 38 37  1  0  0  0  0
M  END

HMDB0029513
     RDKit          3D
Myricatin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.3302    0.3379   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.1627   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.5142   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.7110   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    2.8618    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.8554    0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    4.0467    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    5.3005    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    5.5617    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    6.3367    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    6.1297    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    7.1736    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    4.8444    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.8163    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    2.4957    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.6314    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.2241    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.2909    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.5946    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.0941    3.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.4167    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -3.7297    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.9052   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -2.7393   -0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -3.7648   -2.0385 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1144   -3.4715   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -5.2103   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -3.4833   -3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.6130   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4089   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.0415   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -3.2150   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -3.8666   -3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -3.7786   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -4.9555   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -3.1440    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -3.7017    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9848    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    1.9240   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    4.8910   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    7.3303    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    7.3999    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    4.6578    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.9585   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.3534    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -1.5213    3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -4.3302    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -3.5142   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.2088   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6240   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -3.4301   -3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -5.4300   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -3.2378    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4867    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  2  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16  4  1  0
 29 17  1  0
 38 30  1  0
 14  7  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 33 51  1  0
 35 52  1  0
 37 53  1  0
 38 54  1  0
M  END


  Mrv0541 05061304482D          

 38 41  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 15  4  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 22  2  0  0  0  0
 35 14  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 15  1  0  0  0  0
 38 32  1  0  0  0  0
 38 33  2  0  0  0  0
 38 34  2  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029513

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)

> <INCHI_KEY>
NIOPKCMFVWJHLB-UHFFFAOYSA-N

> <FORMULA>
C22H16O15S

> <MOLECULAR_WEIGHT>
552.418

> <EXACT_MASS>
552.020990532

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76516097564204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
3.272109483666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.61202551791267

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.630007368833719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.87857682520571

> <JCHEM_POLAR_SURFACE_AREA>
257.80999999999995

> <JCHEM_REFRACTIVITY>
122.34629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029513
     RDKit          3D
Myricatin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.3302    0.3379   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.1627   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.5142   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.7110   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    2.8618    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.8554    0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    4.0467    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    5.3005    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    5.5617    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    6.3367    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    6.1297    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    7.1736    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    4.8444    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.8163    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    2.4957    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.6314    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.2241    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.2909    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.5946    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.0941    3.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.4167    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -3.7297    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.9052   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -2.7393   -0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -3.7648   -2.0385 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1144   -3.4715   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -5.2103   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -3.4833   -3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.6130   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4089   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.0415   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -3.2150   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -3.8666   -3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -3.7786   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -4.9555   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -3.1440    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -3.7017    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9848    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    1.9240   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    4.8910   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    7.3303    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    7.3999    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    4.6578    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.9585   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.3534    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -1.5213    3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -4.3302    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -3.5142   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.2088   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6240   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -3.4301   -3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -5.4300   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -3.2378    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4867    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  2  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16  4  1  0
 29 17  1  0
 38 30  1  0
 14  7  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 33 51  1  0
 35 52  1  0
 37 53  1  0
 38 54  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.439  -1.334   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.899   1.334   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      10.669   0.000   0.000  0.00  0.00           S+0
CONECT    1    7   13                                                       
CONECT    2    8   11                                                       
CONECT    3    8   12                                                       
CONECT    4    7   15                                                       
CONECT    5    9   10                                                       
CONECT    6    9   14                                                       
CONECT    7    1    4   20                                                  
CONECT    8    2    3   22                                                  
CONECT    9    5    6   23                                                  
CONECT   10    5   16   24                                                  
CONECT   11    2   17   25                                                  
CONECT   12    3   17   26                                                  
CONECT   13    1   18   27                                                  
CONECT   14    6   16   35                                                  
CONECT   15    4   18   37                                                  
CONECT   16   10   14   19                                                  
CONECT   17   11   12   28                                                  
CONECT   18   13   15   29                                                  
CONECT   19   16   21   30                                                  
CONECT   20    7   21   35                                                  
CONECT   21   19   20   36                                                  
CONECT   22    8   31   36                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   22                                                            
CONECT   32   38                                                            
CONECT   33   38                                                            
CONECT   34   38                                                            
CONECT   35   14   20                                                       
CONECT   36   21   22                                                       
CONECT   37   15   38                                                       
CONECT   38   32   33   34   37                                             
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0029513
HETATM    1  O1  UNL     1      -1.330   0.338  -2.381  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.461  -0.163  -1.237  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.863   0.514  -0.186  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.144   1.711  -0.412  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.851   2.862   0.231  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.094   2.855   0.408  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.114   4.047   0.682  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.623   5.301   0.654  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.885   5.562   0.190  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.201   6.337   1.122  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.471   6.130   1.594  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.264   7.174   2.051  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.959   4.844   1.609  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.162   3.816   1.153  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.577   2.496   1.135  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.274   1.631   0.060  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.645   0.224   0.453  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.320  -0.291   1.690  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.668  -1.595   2.042  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.332  -2.094   3.291  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.348  -2.417   1.173  1.00  0.00           C  
HETATM   22  O8  UNL     1       2.696  -3.730   1.534  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.674  -1.905  -0.063  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.361  -2.739  -0.937  1.00  0.00           O  
HETATM   25  S1  UNL     1       2.581  -3.765  -2.039  1.00  0.00           S  
HETATM   26  O10 UNL     1       1.114  -3.472  -2.076  1.00  0.00           O  
HETATM   27  O11 UNL     1       2.788  -5.210  -1.730  1.00  0.00           O  
HETATM   28  O12 UNL     1       3.292  -3.483  -3.555  1.00  0.00           O  
HETATM   29  C16 UNL     1       2.326  -0.613  -0.405  1.00  0.00           C  
HETATM   30  C17 UNL     1      -2.214  -1.409  -1.028  1.00  0.00           C  
HETATM   31  C18 UNL     1      -2.789  -2.042  -2.107  1.00  0.00           C  
HETATM   32  C19 UNL     1      -3.508  -3.215  -1.969  1.00  0.00           C  
HETATM   33  O13 UNL     1      -4.094  -3.867  -3.048  1.00  0.00           O  
HETATM   34  C20 UNL     1      -3.662  -3.779  -0.727  1.00  0.00           C  
HETATM   35  O14 UNL     1      -4.372  -4.956  -0.520  1.00  0.00           O  
HETATM   36  C21 UNL     1      -3.086  -3.144   0.359  1.00  0.00           C  
HETATM   37  O15 UNL     1      -3.234  -3.702   1.615  1.00  0.00           O  
HETATM   38  C22 UNL     1      -2.378  -1.985   0.206  1.00  0.00           C  
HETATM   39  H1  UNL     1      -0.186   1.924  -1.500  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.498   4.891  -0.167  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.230   7.330   1.089  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.194   7.400   3.039  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.956   4.658   1.976  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.925   1.958  -0.796  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.783   0.353   2.380  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.833  -1.521   3.957  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.196  -4.330   0.892  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.286  -3.514  -3.399  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.584  -0.209  -1.381  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.684  -1.624  -3.091  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.968  -3.430  -3.974  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.800  -5.430  -1.308  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.814  -3.238   2.404  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.927  -1.487   1.049  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4
CONECT    4    5   16   39
CONECT    5    6    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   40
CONECT   10   11   11   41
CONECT   11   12   13
CONECT   12   42
CONECT   13   14   14   43
CONECT   14   15
CONECT   15   16
CONECT   16   17   44
CONECT   17   18   18   29
CONECT   18   19   45
CONECT   19   20   21   21
CONECT   20   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   29   29
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   48
CONECT   29   49
CONECT   30   31   31   38
CONECT   31   32   50
CONECT   32   33   34   34
CONECT   33   51
CONECT   34   35   36
CONECT   35   52
CONECT   36   37   38   38
CONECT   37   53
CONECT   38   54
END

HMDB0029513
     RDKit          3D
Myricatin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.3302    0.3379   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.1627   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.5142   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.7110   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    2.8618    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.8554    0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    4.0467    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    5.3005    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    5.5617    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    6.3367    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    6.1297    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    7.1736    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    4.8444    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    3.8163    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    2.4957    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.6314    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.2241    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.2909    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.5946    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.0941    3.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.4167    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -3.7297    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.9052   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -2.7393   -0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -3.7648   -2.0385 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1144   -3.4715   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -5.2103   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -3.4833   -3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.6130   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4089   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -2.0415   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -3.2150   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -3.8666   -3.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -3.7786   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -4.9555   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -3.1440    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -3.7017    1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9848    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    1.9240   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    4.8910   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    7.3303    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    7.3999    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    4.6578    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.9585   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.3534    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -1.5213    3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -4.3302    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -3.5142   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.2088   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6240   -3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -3.4301   -3.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -5.4300   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -3.2378    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4867    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 23 29  2  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 16  4  1  0
 29 17  1  0
 38 30  1  0
 14  7  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 33 51  1  0
 35 52  1  0
 37 53  1  0
 38 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonate	HMDB
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulphonate	HMDB
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₂₂H₁₆O₁₅S

Average Molecular Weight

552.418

Monoisotopic Molecular Weight

552.020990532

IUPAC Name

{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

87388-96-3

SMILES

OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)

InChI Key

NIOPKCMFVWJHLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Aryl alkyl ketone
Catechol
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029513)
Cytoplasm (HMDB: HMDB0029513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029513)

Source

Endogenous

Endogenous (HMDB: HMDB0029513)

Plant

Plant (HMDB: HMDB0029513)

Exogenous

Food

Food (HMDB: HMDB0029513)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 237 °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	0.56 g/L	ALOGPS
logP	1.98	ALOGPS
logP	3.27	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	47.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.314	31661259
DarkChem	[M-H]-	216.425	31661259
DeepCCS	[M+H]+	219.962	30932474
DeepCCS	[M-H]-	218.066	30932474
DeepCCS	[M-2H]-	251.308	30932474
DeepCCS	[M+Na]+	225.788	30932474
AllCCS	[M+H]+	218.2	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	212.5	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricatin	OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	7500.1	Standard polar	33892256
Myricatin	OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	4165.1	Standard non polar	33892256
Myricatin	OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	4960.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricatin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5001.9	Semi standard non polar	33892256
Myricatin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O)=C1)O2	5024.4	Semi standard non polar	33892256
Myricatin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4983.0	Semi standard non polar	33892256
Myricatin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)C=C1O	4954.7	Semi standard non polar	33892256
Myricatin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	5000.3	Semi standard non polar	33892256
Myricatin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1OS(=O)(=O)O	4939.9	Semi standard non polar	33892256
Myricatin,1TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5046.2	Semi standard non polar	33892256
Myricatin,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4894.5	Semi standard non polar	33892256
Myricatin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)O2	4854.9	Semi standard non polar	33892256
Myricatin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2	4953.9	Semi standard non polar	33892256
Myricatin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4843.5	Semi standard non polar	33892256
Myricatin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4789.5	Semi standard non polar	33892256
Myricatin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4844.9	Semi standard non polar	33892256
Myricatin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C	4775.2	Semi standard non polar	33892256
Myricatin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4890.5	Semi standard non polar	33892256
Myricatin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	4845.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)C=C1O	4763.3	Semi standard non polar	33892256
Myricatin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1O	4865.7	Semi standard non polar	33892256
Myricatin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4855.9	Semi standard non polar	33892256
Myricatin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C	4839.7	Semi standard non polar	33892256
Myricatin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	4915.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1OS(=O)(=O)O[Si](C)(C)C	4875.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4806.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4815.8	Semi standard non polar	33892256
Myricatin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4786.8	Semi standard non polar	33892256
Myricatin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4902.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4866.1	Semi standard non polar	33892256
Myricatin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O)=C1)O2	4840.0	Semi standard non polar	33892256
Myricatin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	4908.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4710.7	Semi standard non polar	33892256
Myricatin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4612.2	Semi standard non polar	33892256
Myricatin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4644.4	Semi standard non polar	33892256
Myricatin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4716.8	Semi standard non polar	33892256
Myricatin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4651.1	Semi standard non polar	33892256
Myricatin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4600.8	Semi standard non polar	33892256
Myricatin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4702.0	Semi standard non polar	33892256
Myricatin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4673.7	Semi standard non polar	33892256
Myricatin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4714.1	Semi standard non polar	33892256
Myricatin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4679.1	Semi standard non polar	33892256
Myricatin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4718.5	Semi standard non polar	33892256
Myricatin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4658.2	Semi standard non polar	33892256
Myricatin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C	4665.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4770.2	Semi standard non polar	33892256
Myricatin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	4686.1	Semi standard non polar	33892256
Myricatin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)O2	4647.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2	4743.4	Semi standard non polar	33892256
Myricatin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C	4763.9	Semi standard non polar	33892256
Myricatin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	4805.4	Semi standard non polar	33892256
Myricatin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2	4775.9	Semi standard non polar	33892256
Myricatin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4674.7	Semi standard non polar	33892256
Myricatin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4663.8	Semi standard non polar	33892256
Myricatin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4761.0	Semi standard non polar	33892256
Myricatin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OS(=O)(=O)O)=C1O	4624.8	Semi standard non polar	33892256
Myricatin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4730.2	Semi standard non polar	33892256
Myricatin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4632.5	Semi standard non polar	33892256
Myricatin,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C	4585.4	Semi standard non polar	33892256
Myricatin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4694.8	Semi standard non polar	33892256
Myricatin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4659.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4731.5	Semi standard non polar	33892256
Myricatin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4684.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C	4655.9	Semi standard non polar	33892256
Myricatin,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	4731.6	Semi standard non polar	33892256
Myricatin,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4722.9	Semi standard non polar	33892256
Myricatin,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1O	4681.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	4756.3	Semi standard non polar	33892256
Myricatin,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4789.5	Semi standard non polar	33892256
Myricatin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4709.7	Semi standard non polar	33892256
Myricatin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4645.6	Semi standard non polar	33892256
Myricatin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4674.0	Semi standard non polar	33892256
Myricatin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4741.9	Semi standard non polar	33892256
Myricatin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4571.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4674.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4640.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4553.0	Semi standard non polar	33892256
Myricatin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4576.0	Semi standard non polar	33892256
Myricatin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4629.4	Semi standard non polar	33892256
Myricatin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4566.9	Semi standard non polar	33892256
Myricatin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4550.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4563.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4633.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4544.6	Semi standard non polar	33892256
Myricatin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4548.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	4522.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4537.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4597.9	Semi standard non polar	33892256
Myricatin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	4535.0	Semi standard non polar	33892256
Myricatin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4558.6	Semi standard non polar	33892256
Myricatin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1	4537.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	4596.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4559.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OS(=O)(=O)O)=C1O	4536.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4613.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4572.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4530.9	Semi standard non polar	33892256
Myricatin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C	4505.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4588.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4588.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4615.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4588.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #36	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C	4559.8	Semi standard non polar	33892256
Myricatin,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	4603.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2	4563.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	4694.1	Semi standard non polar	33892256
Myricatin,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4544.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O	4546.0	Semi standard non polar	33892256
Myricatin,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C	4517.8	Semi standard non polar	33892256
Myricatin,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O	4588.6	Semi standard non polar	33892256
Myricatin,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OS(=O)(=O)O)=C1O	4539.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4576.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	4563.4	Semi standard non polar	33892256
Myricatin,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4504.8	Semi standard non polar	33892256
Myricatin,4TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4553.8	Semi standard non polar	33892256
Myricatin,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4527.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4576.5	Semi standard non polar	33892256
Myricatin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4606.3	Semi standard non polar	33892256
Myricatin,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	4585.4	Semi standard non polar	33892256
Myricatin,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4602.7	Semi standard non polar	33892256
Myricatin,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4569.2	Semi standard non polar	33892256
Myricatin,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4574.4	Semi standard non polar	33892256
Myricatin,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1	4678.9	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5251.2	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O)=C1)O2	5275.6	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5259.6	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)C=C1O	5279.1	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	5269.6	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1OS(=O)(=O)O	5212.4	Semi standard non polar	33892256
Myricatin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5315.2	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5347.1	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)O2	5328.8	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2	5448.0	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5323.7	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5278.5	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5323.6	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5268.5	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5394.4	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	5361.4	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)C=C1O	5303.8	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5393.0	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5313.8	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	5304.1	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	5427.1	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5383.4	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	5270.6	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5279.0	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5308.7	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5387.8	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5338.1	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O)=C1)O2	5353.2	Semi standard non polar	33892256
Myricatin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	5377.1	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5365.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	5324.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	5414.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5404.8	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5355.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5309.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5394.0	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5421.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5379.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5334.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5375.2	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5384.0	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5320.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5445.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O	5419.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)O2	5382.0	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2	5438.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	5389.1	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	5491.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2	5456.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O	5319.4	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5382.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5402.9	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(OS(=O)(=O)O)=C1O	5333.5	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5420.9	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5340.5	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5287.0	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5374.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5284.2	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5416.9	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5364.2	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	5362.8	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	5469.6	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5361.7	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5416.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5436.5	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5463.2	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1	5337.3	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5361.1	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C3)OC2=C1	5465.8	Semi standard non polar	33892256
Myricatin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5441.5	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 - Myricatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-0911100000-d84d0640f9c3d2e4db49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1460109000-1ce2e186e59ab9e08254	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS ("Myricatin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 10V, Negative-QTOF	splash10-0udi-0302190000-edbc9db32ddcfe3e77d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 20V, Negative-QTOF	splash10-0v00-0905520000-3064f1fac8760aa46aa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 40V, Negative-QTOF	splash10-016r-1901000000-3f394d97011071ed25e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 10V, Negative-QTOF	splash10-0udi-0000090000-969ffa9221b261ba2360	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 20V, Negative-QTOF	splash10-0udi-0900080000-48905664573eeb36ab4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 40V, Negative-QTOF	splash10-0002-0509100000-5f64c9e4785e1a6f1238	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 10V, Positive-QTOF	splash10-0udi-0402190000-6c791b11ddd95092bc70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 20V, Positive-QTOF	splash10-0udi-0911330000-852a4f58b30dfbfd5c6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 40V, Positive-QTOF	splash10-0udi-2920000000-bfc839c855679ef0b210	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 10V, Positive-QTOF	splash10-0udi-0000090000-fcea33e9db154a436020	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 20V, Positive-QTOF	splash10-0udi-0900040000-e188dbd9e3b7f89d4f78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatin 40V, Positive-QTOF	splash10-0udi-0900200000-0035d02786d3abb73602	2021-09-22	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

FDB000648

KNApSAcK ID

C00008747

Chemspider ID

35013066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73829914

PDB ID

Not Available

ChEBI ID

168251

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 Myricatin (HMDB0029513)

MOL for HMDB0029513 (Myricatin)

3D MOL for HMDB0029513 (Myricatin)

3D SDF for HMDB0029513 (Myricatin)

3D-SDF for HMDB0029513 (Myricatin)

PDB for HMDB0029513 (Myricatin)

3D PDB for HMDB0029513 (Myricatin)

SMILES for HMDB0029513 (Myricatin)

INCHI for HMDB0029513 (Myricatin)

Structure for HMDB0029513 (Myricatin)

3D Structure for HMDB0029513 (Myricatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra