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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:33 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038358

Secondary Accession Numbers

HMDB38358

Metabolite Identification

Common Name

Gambiriin B3

Description

Gambiriin B3 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. Gambiriin B3 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gambiriin B3 has been detected, but not quantified in, herbs and spices and tea. This could make gambiriin B3 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310242D          

 41 46  0  0  0  0            999 V2000
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 12  1  1  0  0  0  0
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 41 24  1  0  0  0  0
 41 30  1  0  0  0  0
M  END

HMDB0038358
     RDKit          3D
Gambiriin B3
 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310242D          

 41 46  0  0  0  0            999 V2000
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  2  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  1  0  0  0  0
 24 11  2  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 16  2  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 31 14  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 29  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 24  1  0  0  0  0
 41 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038358

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2

> <INCHI_KEY>
FFCVTFZKQFEUKL-UHFFFAOYSA-N

> <FORMULA>
C30H26O11

> <MOLECULAR_WEIGHT>
562.5208

> <EXACT_MASS>
562.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.228760242769695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6,12-bis(3,4-dihydroxyphenyl)-8,11-dihydroxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-5-yl]methyl}benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.034741160666666

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.18604201936915

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742811317224247

> <JCHEM_PKA_STRONGEST_BASIC>
-5.270449784131515

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
145.30050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6,12-bis(3,4-dihydroxyphenyl)-8,11-dihydroxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-5-yl]methyl}benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038358
     RDKit          3D
Gambiriin B3
 67 72  0  0  0  0  0  0  0  0999 V2000
   -5.9152    3.4508   -4.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    3.0289   -3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.8467   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.3570   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    0.1580   -1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.0423   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.5854    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4968    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.1632   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    0.7210   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    0.8308   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.3267   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.3086    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.4176    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.0405    2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.0951    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    0.1274    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0916    2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.1640    3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.3134    4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -3.4043    3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -4.5244    4.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -3.3518    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -4.4002    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -2.1672    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.8413    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.0987    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.6345    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.6419   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.2300   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    1.0522   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    0.7382   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.4514   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -0.7663   -3.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.3067   -2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.5023   -3.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.9672   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.4067   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    3.2376   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    3.9738   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    3.7313   -2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    4.0326   -4.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    1.2680   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -0.2092   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    2.4209    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.2088    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.3109   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3302   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.4653    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    0.9845    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.3183    4.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -2.3663    5.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -5.3435    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -5.2620    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -2.1752    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -1.7951    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -1.0530    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.8769    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -1.3473    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    1.7681   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    2.0009   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    1.4598   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -0.1167   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -3.1403   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.6403   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    4.8501   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    4.6550   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 29 38  1  0
  6 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 17  8  1  0
 25 18  1  0
 37 30  1  0
 16 10  1  0
 38 12  1  0
  1 42  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 36 64  1  0
 37 65  1  0
 40 66  1  0
 41 67  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       0.287   6.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.250   5.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.793   0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.483  -1.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.695   8.483   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.532  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   0.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.532   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.793  -2.492   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.171   9.947   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.866  -1.007   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.793   2.843   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.173   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.232   7.658   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.866   2.073   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
CONECT    1    3   12                                                       
CONECT    2    4   13                                                       
CONECT    3    1   17                                                       
CONECT    4    2   18                                                       
CONECT    5   12   21                                                       
CONECT    6   13   22                                                       
CONECT    7   14   19                                                       
CONECT    8   14   20                                                       
CONECT    9   16   23                                                       
CONECT   10   15   25                                                       
CONECT   11   24   26                                                       
CONECT   12    1    5   27                                                  
CONECT   13    2    6   30                                                  
CONECT   14    7    8   31                                                  
CONECT   15   10   19   20                                                  
CONECT   16    9   24   29                                                  
CONECT   17    3   21   32                                                  
CONECT   18    4   22   33                                                  
CONECT   19    7   15   34                                                  
CONECT   20    8   15   35                                                  
CONECT   21    5   17   36                                                  
CONECT   22    6   18   37                                                  
CONECT   23    9   30   38                                                  
CONECT   24   11   16   41                                                  
CONECT   25   10   27   40                                                  
CONECT   26   11   28   40                                                  
CONECT   27   12   25   28                                                  
CONECT   28   26   27   29                                                  
CONECT   29   16   28   39                                                  
CONECT   30   13   23   41                                                  
CONECT   31   14                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   29                                                            
CONECT   40   25   26                                                       
CONECT   41   24   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0038358
HETATM    1  O1  UNL     1      -5.915   3.451  -4.430  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.403   3.029  -3.228  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.851   1.847  -2.696  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.379   1.357  -1.486  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.884   0.158  -1.018  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.442   2.042  -0.773  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.882   1.585   0.505  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.844   0.497   0.213  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.868   1.163  -0.614  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.607   0.721  -0.263  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.596   0.831  -0.939  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.773   0.327  -0.437  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.704  -0.309   0.799  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.503  -0.418   1.473  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.432  -1.040   2.685  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.687   0.095   0.960  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.097   0.127   1.447  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.507  -1.092   2.129  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.359  -1.164   3.500  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.743  -2.313   4.144  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.278  -3.404   3.451  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.641  -4.524   4.164  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.434  -3.352   2.083  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.957  -4.400   1.340  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.034  -2.167   1.449  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.990  -0.841   1.314  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.141   0.099   1.054  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.320  -0.634   1.313  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.203   0.642  -0.327  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.395   0.230  -1.086  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.516   1.052  -1.150  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.650   0.738  -1.829  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.733  -0.451  -2.504  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.885  -0.766  -3.191  1.00  0.00           O  
HETATM   35  C27 UNL     1       6.640  -1.307  -2.470  1.00  0.00           C  
HETATM   36  O9  UNL     1       6.756  -2.502  -3.163  1.00  0.00           O  
HETATM   37  C28 UNL     1       5.499  -0.967  -1.774  1.00  0.00           C  
HETATM   38  O10 UNL     1       2.993   0.407  -1.064  1.00  0.00           O  
HETATM   39  C29 UNL     1      -3.990   3.238  -1.312  1.00  0.00           C  
HETATM   40  O11 UNL     1      -3.038   3.974  -0.627  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.452   3.731  -2.510  1.00  0.00           C  
HETATM   42  H1  UNL     1      -6.735   4.033  -4.427  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.590   1.268  -3.219  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.568  -0.209  -0.148  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.328   2.421   0.972  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.650   1.209   1.210  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.216  -0.311  -0.406  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.656   1.330  -1.914  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.187  -1.465   3.195  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.239   0.985   2.172  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.940  -0.318   4.075  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.624  -2.366   5.231  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.031  -5.343   3.735  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.255  -5.262   1.756  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.175  -2.175   0.376  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.175  -1.795   0.738  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.972  -1.053   2.384  1.00  0.00           H  
HETATM   58  H17 UNL     1       4.107   0.877   1.852  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.124  -1.347   1.941  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.246   1.768  -0.236  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.453   2.001  -0.614  1.00  0.00           H  
HETATM   62  H21 UNL     1       8.475   1.460  -1.814  1.00  0.00           H  
HETATM   63  H22 UNL     1       9.649  -0.117  -3.187  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.981  -3.140  -3.155  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.661  -1.640  -1.757  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.677   4.850  -0.976  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.097   4.655  -2.918  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3    3   41
CONECT    3    4   43
CONECT    4    5    6    6
CONECT    5   44
CONECT    6    7   39
CONECT    7    8   45   46
CONECT    8    9   17   47
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   48
CONECT   12   13   13   38
CONECT   13   14   26
CONECT   14   15   16   16
CONECT   15   49
CONECT   16   17
CONECT   17   18   50
CONECT   18   19   19   25
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   25   25
CONECT   24   54
CONECT   25   55
CONECT   26   27   56   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   38   60
CONECT   30   31   31   37
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34   35
CONECT   34   63
CONECT   35   36   37   37
CONECT   36   64
CONECT   37   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   67
END

HMDB0038358
     RDKit          3D
Gambiriin B3
 67 72  0  0  0  0  0  0  0  0999 V2000
   -5.9152    3.4508   -4.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    3.0289   -3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.8467   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.3570   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    0.1580   -1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.0423   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    1.5854    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4968    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    1.1632   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    0.7210   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957    0.8308   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.3267   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -0.3086    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.4176    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.0405    2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.0951    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    0.1274    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0916    2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.1640    3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.3134    4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -3.4043    3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -4.5244    4.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -3.3518    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -4.4002    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -2.1672    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.8413    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.0987    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.6345    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.6419   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.2300   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    1.0522   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    0.7382   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.4514   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -0.7663   -3.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.3067   -2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.5023   -3.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.9672   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.4067   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    3.2376   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    3.9738   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    3.7313   -2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    4.0326   -4.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    1.2680   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -0.2092   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    2.4209    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.2088    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.3109   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3302   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.4653    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    0.9845    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.3183    4.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -2.3663    5.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -5.3435    3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -5.2620    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -2.1752    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -1.7951    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -1.0530    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.8769    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -1.3473    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    1.7681   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    2.0009   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    1.4598   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -0.1167   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -3.1403   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.6403   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    4.8501   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    4.6550   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 29 38  1  0
  6 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 17  8  1  0
 25 18  1  0
 37 30  1  0
 16 10  1  0
 38 12  1  0
  1 42  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 36 64  1  0
 37 65  1  0
 40 66  1  0
 41 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₁

Average Molecular Weight

562.5208

Monoisotopic Molecular Weight

562.147511674

IUPAC Name

2-{[6,12-bis(3,4-dihydroxyphenyl)-8,11-dihydroxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-5-yl]methyl}benzene-1,3,5-triol

Traditional Name

2-{[6,12-bis(3,4-dihydroxyphenyl)-8,11-dihydroxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-5-yl]methyl}benzene-1,3,5-triol

CAS Registry Number

76236-90-3

SMILES

OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2

InChI Key

FFCVTFZKQFEUKL-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Furanoflavonoid or dihydroflavonoid
Linear 1,7-diphenylheptane skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
1-phenylcoumaran
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzenetriol
Phloroglucinol derivative
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038358)

Cellular substructure

Membrane (HMDB: HMDB0038358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038358)

Source

Exogenous

Food

Food (HMDB: HMDB0038358)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038358)

Not Available

Nutrient (HMDB: HMDB0038358)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 - 274 °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	0.023 g/L	ALOGPS
logP	2.74	ALOGPS
logP	4.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.3 m³·mol⁻¹	ChemAxon
Polarizability	56.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.828	31661259
DarkChem	[M-H]-	219.568	31661259
DeepCCS	[M+H]+	226.102	30932474
DeepCCS	[M-H]-	224.046	30932474
DeepCCS	[M-2H]-	257.287	30932474
DeepCCS	[M+Na]+	232.015	30932474
AllCCS	[M+H]+	235.1	32859911
AllCCS	[M+H-H2O]+	233.4	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	226.9	32859911
AllCCS	[M+Na-2H]-	228.4	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gambiriin B3	OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1	7579.3	Standard polar	33892256
Gambiriin B3	OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1	4845.5	Standard non polar	33892256
Gambiriin B3	OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1	5963.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gambiriin B3,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(C=C3OC(CC4=C(O)C=C(O)C=C4O)C(C4=CC=C(O)C(O)=C4)C3=C2O)OC1C1=CC=C(O)C(O)=C1	5528.1	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #2	C[Si](C)(C)OC1=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=CC2=C1C(C1=CC=C(O)C(O)=C1)C(CC1=C(O)C=C(O)C=C1O)O2	5504.3	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5527.2	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5612.3	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5594.1	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5621.4	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5575.0	Semi standard non polar	33892256
Gambiriin B3,1TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5591.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #1	C[Si](C)(C)OC1=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=CC2=C1C(C1=CC=C(O)C(O)=C1)C(CC1=C(O)C=C(O)C=C1O)O2	5450.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2C1C1=CC=C(O)C(O)=C1	5411.4	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5480.8	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5495.1	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5475.6	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5448.7	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5401.5	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5485.4	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5484.4	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5484.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5457.4	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O	5512.5	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5576.9	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5565.5	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5567.9	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5540.7	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5561.2	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5538.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C	5507.0	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5578.4	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5554.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C	5476.5	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5505.3	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5427.6	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5499.7	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5504.6	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5493.7	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5503.0	Semi standard non polar	33892256
Gambiriin B3,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5500.6	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O	5417.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5455.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O[Si](C)(C)C	5455.1	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5484.1	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5476.1	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5378.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5472.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5343.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1CC1OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5291.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5371.5	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5362.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5432.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5469.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5455.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C	5442.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5436.7	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5401.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5327.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5426.1	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C	5464.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5452.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5428.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2C1C1=CC=C(O)C(O)=C1	5324.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5347.7	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5443.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5328.7	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2C1C1=CC=C(O)C(O)=C1	5284.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5343.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5321.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5437.7	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5415.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C	5443.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5267.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5408.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5347.4	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5361.6	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5351.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5329.6	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5268.7	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5286.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5277.5	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5254.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5339.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5313.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5431.1	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C	5395.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5366.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5340.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O[Si](C)(C)C	5372.9	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	5499.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5472.5	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5441.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5484.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5463.0	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5473.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5417.5	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5504.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)=CC=C1O	5482.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5475.8	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5473.3	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5478.2	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C4)C=C1O	5460.5	Semi standard non polar	33892256
Gambiriin B3,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O	5352.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5294.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5229.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1CC1OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2C1C1=CC=C(O)C(O)=C1	5177.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5227.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5216.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5327.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5313.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C	5358.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5398.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5186.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5313.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C4)C=C1O	5273.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C4)C=C1O	5372.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C4)C=C1O	5172.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5297.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5381.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O	5141.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5219.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O[Si](C)(C)C	5304.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	5408.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5217.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5338.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O	5206.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5401.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5204.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5325.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5164.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5236.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5165.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5228.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5214.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5153.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5139.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5308.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O[Si](C)(C)C	5299.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5397.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5338.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5145.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5236.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5295.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5122.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5210.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5305.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5127.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)C=C1O[Si](C)(C)C	5362.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5172.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C	5264.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	5370.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5177.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5268.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)=CC=C1O	5328.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #56	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5154.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5246.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5155.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5192.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5322.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #60	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5137.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5177.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5151.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5136.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5114.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O[Si](C)(C)C	5246.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5350.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5129.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #68	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5151.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #69	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5133.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5305.9	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #70	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5111.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5272.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5194.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	5169.0	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5207.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	5183.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	5243.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #77	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5145.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #78	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5127.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C	5205.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C4)=CC=C1O	5236.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #80	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5167.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #81	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5145.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #82	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O[Si](C)(C)C	5177.4	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)C=C1O	5248.2	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)C=C1O	5216.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #85	C[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)O4)=CC=C1O	5223.1	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #86	C[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C)OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C4)=CC=C1O	5244.7	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	5363.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	5335.6	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	5329.5	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5335.3	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	5348.8	Semi standard non polar	33892256
Gambiriin B3,4TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C	5409.0	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(C=C3OC(CC4=C(O)C=C(O)C=C4O)C(C4=CC=C(O)C(O)=C4)C3=C2O)OC1C1=CC=C(O)C(O)=C1	5796.7	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2CC(O)C(C3=CC=C(O)C(O)=C3)OC2=CC2=C1C(C1=CC=C(O)C(O)=C1)C(CC1=C(O)C=C(O)C=C1O)O2	5790.5	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5780.6	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	5837.9	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	5849.0	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	5871.9	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	5838.6	Semi standard non polar	33892256
Gambiriin B3,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	5843.2	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)OC2=CC2=C1C(C1=CC=C(O)C(O)=C1)C(CC1=C(O)C=C(O)C=C1O)O2	6000.6	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1C1=CC=C(O)C(O)=C1	5987.1	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	6062.2	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	6079.9	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O[Si](C)(C)C(C)(C)C)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	6064.8	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5985.2	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC1OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5947.7	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	6012.8	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	6016.0	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)O4)C=C1O	6008.8	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)O4)=CC=C1O	5993.0	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C4)C=C1O	6065.5	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)=C1	6093.9	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1	6096.5	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	6092.7	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O)C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	6076.3	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	6093.5	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	6075.4	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O[Si](C)(C)C(C)(C)C	6072.9	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	6096.7	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C4)C=C1O	6080.0	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O[Si](C)(C)C(C)(C)C	6043.0	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2C3=C(O)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C4)=CC=C1O	6063.1	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1CC1OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O)=C2C1C1=CC=C(O)C(O)=C1	5977.1	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(CC2OC3=CC4=C(CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C(O)=C5)O4)C(O)=C3C2C2=CC=C(O)C(O)=C2)C(O)=C1	6035.1	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)C=C1O	6056.3	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC4=C(C(O)=C3CC2O[Si](C)(C)C(C)(C)C)C(C2=CC=C(O)C(O)=C2)C(CC2=C(O)C=C(O)C=C2O)O4)=CC=C1O	6052.6	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)C=C1O	6085.5	Semi standard non polar	33892256
Gambiriin B3,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3OC2CC2=C(O)C=C(O)C=C2O)OC(C2=CC=C(O)C(O)=C2)C(O)C4)=CC=C1O	6088.1	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 - Gambiriin B3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0900450000-79d4c038f0341210a453	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9600212000-fdbe971fcac3744a7500	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS ("Gambiriin B3,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gambiriin B3 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 10V, Positive-QTOF	splash10-03di-0113490000-14cea3578538bff47e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 20V, Positive-QTOF	splash10-01w0-0361920000-79ebc9fdc0d7dc37baaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 40V, Positive-QTOF	splash10-0kg6-0390010000-8374e08358d1bddc091e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 10V, Negative-QTOF	splash10-03di-0100190000-81de880eb3625a3cbf77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 20V, Negative-QTOF	splash10-004i-0900220000-10236e3a22d3c70a3019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 40V, Negative-QTOF	splash10-05xr-0792010000-9c1e4eefc9c40b3a691b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 10V, Positive-QTOF	splash10-03di-0000490000-4000d07b2af905c906a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 20V, Positive-QTOF	splash10-01w0-0304940000-d764f9f9c5450aac5107	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 40V, Positive-QTOF	splash10-01p9-2802980000-89f78f7c8a9261fb8ef0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 10V, Negative-QTOF	splash10-03di-0000090000-9ffae8b46cd0bd466b23	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 20V, Negative-QTOF	splash10-01pc-1400690000-bf5e200e778432b07bc6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gambiriin B3 40V, Negative-QTOF	splash10-0007-7404930000-9ddfb0ca3f3d1657d4d4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017695

KNApSAcK ID

C00008933

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73822598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gambiriin B3 (HMDB0038358)

MOL for HMDB0038358 (Gambiriin B3)

3D MOL for HMDB0038358 (Gambiriin B3)

3D SDF for HMDB0038358 (Gambiriin B3)

3D-SDF for HMDB0038358 (Gambiriin B3)

PDB for HMDB0038358 (Gambiriin B3)

3D PDB for HMDB0038358 (Gambiriin B3)

SMILES for HMDB0038358 (Gambiriin B3)

INCHI for HMDB0038358 (Gambiriin B3)

Structure for HMDB0038358 (Gambiriin B3)

3D Structure for HMDB0038358 (Gambiriin B3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra