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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:58 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030614

Secondary Accession Numbers

HMDB30614

Metabolite Identification

Common Name

Orientin

Description

Orientin belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Orientin has been detected, but not quantified in, several different foods, such as cucumbers (Cucumis sativus), ryes (Secale cereale), herbs and spices, barleys (Hordeum vulgare), and tamarinds (Tamarindus indica). This could make orientin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Orientin.

Structure

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


  Mrv0541 05061305232D          

 32 35  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    1.4289    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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   -2.8875    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
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 13  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0030614
     RDKit          3D
Orientin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7086    0.5500   -4.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.5261   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.3941   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.3700   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.2286    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.1778    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    0.0420    3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.0526    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.1894    4.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.0025    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -0.0933    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    0.1362    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.4788   -0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.6063   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.7172   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.6522    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.6954    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -1.2926    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.7583    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -3.4243    2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.1000    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -1.8533    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.3629    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    0.7564    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2493    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.3438   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    0.8426   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9463   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.8696   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.7661   -3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.7888   -5.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.6338   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.3077   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.2503    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.0094    3.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.2682    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -0.1960    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.1704   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    1.1504    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.8889    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.2005    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.7825    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -2.8372    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.3459   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.7806    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.3940    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.3178    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.7851    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    3.2138    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.0353   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.9716   -4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.8864   -5.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 25 16  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END


  Mrv0541 05061305232D          

 32 35  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    1.4289    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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   -2.8875    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
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 13  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030614

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2

> <INCHI_KEY>
PLAPMLGJVGLZOV-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33488866184584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.35419709299999974

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.59894397302323

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198736991269177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999995

> <JCHEM_REFRACTIVITY>
108.01309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orientin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030614
     RDKit          3D
Orientin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7086    0.5500   -4.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.5261   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.3941   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.3700   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.2286    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.1778    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    0.0420    3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.0526    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.1894    4.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.0025    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -0.0933    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    0.1362    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.4788   -0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.6063   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.7172   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.6522    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.6954    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -1.2926    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.7583    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -3.4243    2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.1000    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -1.8533    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.3629    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    0.7564    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2493    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.3438   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    0.8426   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9463   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.8696   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.7661   -3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.7888   -5.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.6338   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.3077   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.2503    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.0094    3.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.2682    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -0.1960    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.1704   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    1.1504    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.8889    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.2005    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.7825    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -2.8372    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.3459   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.7806    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.3940    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.3178    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.7851    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    3.2138    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.0353   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.9716   -4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.8864   -5.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 25 16  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   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  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   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       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    7    9                                                       
CONECT    4   10   11                                                       
CONECT    5   12   13                                                       
CONECT    6   14   22                                                       
CONECT    7    1    3   13                                                  
CONECT    8    2    9   23                                                  
CONECT    9    3    8   24                                                  
CONECT   10    4   15   25                                                  
CONECT   11    4   16   26                                                  
CONECT   12    5   15   27                                                  
CONECT   13    5    7   31                                                  
CONECT   14    6   17   32                                                  
CONECT   15   10   12   20                                                  
CONECT   16   11   20   21                                                  
CONECT   17   14   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   21   30                                                  
CONECT   20   15   16   31                                                  
CONECT   21   16   19   32                                                  
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   13   20                                                       
CONECT   32   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030614
HETATM    1  O1  UNL     1       2.709   0.550  -4.141  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.253   0.526  -2.986  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.046   0.394  -1.848  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.516   0.370  -0.586  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.338   0.229   0.628  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.721   0.178   1.869  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.390   0.042   3.062  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.791  -0.053   3.031  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.439  -0.189   4.243  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.407  -0.003   1.808  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.778  -0.093   1.751  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.698   0.136   0.614  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.200   0.479  -0.476  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.404   0.606  -1.527  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.997   0.717  -1.340  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.403   0.652   0.086  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.236  -0.695   0.415  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.180  -1.293   1.170  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.833  -2.758   1.303  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.773  -3.424   2.062  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.539  -1.100   0.476  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.523  -1.853   1.117  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.850   0.363   0.718  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.995   0.756   0.068  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.699   1.249   0.390  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.077   2.344  -0.371  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.838   0.843  -2.390  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.222   0.946  -2.270  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.331   0.870  -3.698  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.026   0.766  -3.897  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.575   0.789  -5.168  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.885   0.634  -2.798  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.127   0.308  -1.987  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.634   0.250   1.871  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.867   0.009   3.992  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.424  -0.268   4.381  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.351  -0.196   2.575  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.230   0.170  -0.341  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.564   1.150   0.716  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.302  -0.889   2.198  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.690  -3.200   0.300  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.849  -2.782   1.825  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.121  -2.837   2.762  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.399  -1.346  -0.579  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.350  -1.781   0.551  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.122   0.394   1.823  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.607   1.318   0.609  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.509   1.785   1.438  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.861   3.214   0.022  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.836   1.035  -3.034  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.042   0.972  -4.491  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.060   0.886  -5.948  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    4   33
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   10
CONECT    9   36
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   38
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   27
CONECT   16   17   25   39
CONECT   17   18
CONECT   18   19   21   40
CONECT   19   20   41   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
CONECT   27   28   29   29
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
END

HMDB0030614
     RDKit          3D
Orientin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7086    0.5500   -4.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.5261   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.3941   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.3700   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.2286    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.1778    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    0.0420    3.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.0526    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.1894    4.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.0025    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -0.0933    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    0.1362    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.4788   -0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.6063   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.7172   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.6522    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.6954    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -1.2926    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.7583    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -3.4243    2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.1000    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -1.8533    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.3629    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    0.7564    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.2493    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.3438   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    0.8426   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9463   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.8696   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.7661   -3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.7888   -5.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.6338   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.3077   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.2503    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.0094    3.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.2682    4.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -0.1960    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.1704   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    1.1504    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019   -0.8889    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.2005    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.7825    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -2.8372    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.3459   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.7806    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.3940    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.3178    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.7851    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    3.2138    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.0353   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.9716   -4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.8864   -5.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  5  1  0
 32 14  1  0
 25 16  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Orientine	MeSH
8-C-beta-Glucopyranosyl-3',4',5,7-tetrahydroxyflav-2-en-3-one	MeSH
Luteolin 8-C-beta-D-glucopyranoside	MeSH
Luteolin-8-c-glucoside	MeSH
8-b-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone	HMDB
8-b-D-Glucopyranosylluteolin	HMDB
8-beta-D-Glucosylluteolin	HMDB
8-Glucosylluteolin	HMDB
Luteolin 8-C-glucoside	HMDB
Luteolin 8-glucoside	HMDB
Luteolin-8-glucoside	HMDB
Lutexin	HMDB
Orientin	MeSH

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

orientin

CAS Registry Number

28608-75-5

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2

InChI Key

PLAPMLGJVGLZOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 267 °C	Not Available
Boiling Point	816.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7989 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.580 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	0.34	ALOGPS
logP	-0.35	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.01 m³·mol⁻¹	ChemAxon
Polarizability	42.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.497	31661259
DarkChem	[M-H]-	195.907	31661259
DeepCCS	[M+H]+	199.388	30932474
DeepCCS	[M-H]-	196.992	30932474
DeepCCS	[M-2H]-	229.876	30932474
DeepCCS	[M+Na]+	205.301	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	205.3	32859911
AllCCS	[M+HCOO]-	206.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Orientin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1	5662.7	Standard polar	33892256
Orientin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1	3812.6	Standard non polar	33892256
Orientin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1	4548.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Orientin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4487.1	Semi standard non polar	33892256
Orientin,1TMS,isomer #2	C[Si](C)(C)OC1C(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)OC(CO)C(O)C1O	4509.8	Semi standard non polar	33892256
Orientin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C1O	4550.0	Semi standard non polar	33892256
Orientin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C1O	4525.8	Semi standard non polar	33892256
Orientin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O	4522.3	Semi standard non polar	33892256
Orientin,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4524.4	Semi standard non polar	33892256
Orientin,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4562.1	Semi standard non polar	33892256
Orientin,1TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4558.5	Semi standard non polar	33892256
Orientin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4420.4	Semi standard non polar	33892256
Orientin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4457.4	Semi standard non polar	33892256
Orientin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4429.0	Semi standard non polar	33892256
Orientin,2TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C1O	4418.8	Semi standard non polar	33892256
Orientin,2TMS,isomer #13	C[Si](C)(C)OC1C(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)OC(CO)C(O)C1O[Si](C)(C)C	4435.4	Semi standard non polar	33892256
Orientin,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C1O[Si](C)(C)C	4424.9	Semi standard non polar	33892256
Orientin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4448.3	Semi standard non polar	33892256
Orientin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4483.9	Semi standard non polar	33892256
Orientin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4460.1	Semi standard non polar	33892256
Orientin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4438.1	Semi standard non polar	33892256
Orientin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4442.0	Semi standard non polar	33892256
Orientin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4455.9	Semi standard non polar	33892256
Orientin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4476.6	Semi standard non polar	33892256
Orientin,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4459.2	Semi standard non polar	33892256
Orientin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4434.1	Semi standard non polar	33892256
Orientin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O	4487.9	Semi standard non polar	33892256
Orientin,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4492.7	Semi standard non polar	33892256
Orientin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4468.7	Semi standard non polar	33892256
Orientin,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4531.4	Semi standard non polar	33892256
Orientin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4511.3	Semi standard non polar	33892256
Orientin,2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4451.7	Semi standard non polar	33892256
Orientin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4453.8	Semi standard non polar	33892256
Orientin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4436.2	Semi standard non polar	33892256
Orientin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4392.1	Semi standard non polar	33892256
Orientin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4418.7	Semi standard non polar	33892256
Orientin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4402.6	Semi standard non polar	33892256
Orientin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4436.0	Semi standard non polar	33892256
Orientin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4469.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4292.7	Semi standard non polar	33892256
Orientin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4294.7	Semi standard non polar	33892256
Orientin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4274.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4248.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4267.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4266.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4233.2	Semi standard non polar	33892256
Orientin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4245.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4247.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4268.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4263.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4275.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4278.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4300.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4271.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4248.1	Semi standard non polar	33892256
Orientin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4291.4	Semi standard non polar	33892256
Orientin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4296.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4313.2	Semi standard non polar	33892256
Orientin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4320.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4299.8	Semi standard non polar	33892256
Orientin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4245.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4268.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4285.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4286.1	Semi standard non polar	33892256
Orientin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4293.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4258.4	Semi standard non polar	33892256
Orientin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4259.0	Semi standard non polar	33892256
Orientin,3TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4321.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4301.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4322.0	Semi standard non polar	33892256
Orientin,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4296.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4257.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4264.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4275.7	Semi standard non polar	33892256
Orientin,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4246.7	Semi standard non polar	33892256
Orientin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4222.2	Semi standard non polar	33892256
Orientin,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4274.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4246.6	Semi standard non polar	33892256
Orientin,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4284.0	Semi standard non polar	33892256
Orientin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4306.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4273.1	Semi standard non polar	33892256
Orientin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4250.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4263.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4301.0	Semi standard non polar	33892256
Orientin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4272.1	Semi standard non polar	33892256
Orientin,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4293.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4311.7	Semi standard non polar	33892256
Orientin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4284.9	Semi standard non polar	33892256
Orientin,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4310.3	Semi standard non polar	33892256
Orientin,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4348.1	Semi standard non polar	33892256
Orientin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4267.5	Semi standard non polar	33892256
Orientin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4306.2	Semi standard non polar	33892256
Orientin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4282.2	Semi standard non polar	33892256
Orientin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4280.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4114.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4080.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4075.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4096.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4144.9	Semi standard non polar	33892256
Orientin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4165.6	Semi standard non polar	33892256
Orientin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4159.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4180.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4116.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4116.6	Semi standard non polar	33892256
Orientin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4136.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4094.6	Semi standard non polar	33892256
Orientin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4097.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #21	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4098.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4115.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #23	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4161.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4177.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4175.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #26	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4163.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #27	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4150.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #28	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4172.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #29	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4131.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4157.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #30	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4149.9	Semi standard non polar	33892256
Orientin,4TMS,isomer #31	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4148.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #32	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4114.6	Semi standard non polar	33892256
Orientin,4TMS,isomer #33	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4134.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #34	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4130.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #35	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4204.9	Semi standard non polar	33892256
Orientin,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4120.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4097.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4158.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4158.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4140.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4101.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4107.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4159.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4080.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4085.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4185.6	Semi standard non polar	33892256
Orientin,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4206.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4117.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4097.7	Semi standard non polar	33892256
Orientin,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4127.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4163.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4106.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4183.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4173.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4172.4	Semi standard non polar	33892256
Orientin,4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4148.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #56	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4156.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4104.1	Semi standard non polar	33892256
Orientin,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4082.8	Semi standard non polar	33892256
Orientin,4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4125.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4154.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4103.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4173.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4126.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4098.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4121.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4144.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O	4114.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #67	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4092.9	Semi standard non polar	33892256
Orientin,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4150.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4171.0	Semi standard non polar	33892256
Orientin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4098.2	Semi standard non polar	33892256
Orientin,4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4197.3	Semi standard non polar	33892256
Orientin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4088.5	Semi standard non polar	33892256
Orientin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4043.0	Semi standard non polar	33892256
Orientin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4059.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4034.3	Semi standard non polar	33892256
Orientin,5TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4045.0	Semi standard non polar	33892256
Orientin,5TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4044.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4013.5	Semi standard non polar	33892256
Orientin,5TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4030.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #16	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4025.5	Semi standard non polar	33892256
Orientin,5TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3996.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #18	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4012.6	Semi standard non polar	33892256
Orientin,5TMS,isomer #19	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4010.3	Semi standard non polar	33892256
Orientin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	3993.5	Semi standard non polar	33892256
Orientin,5TMS,isomer #20	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #21	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	4045.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #22	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4055.6	Semi standard non polar	33892256
Orientin,5TMS,isomer #23	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4059.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #24	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4024.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #25	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4040.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #26	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4036.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #27	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4006.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #28	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4021.5	Semi standard non polar	33892256
Orientin,5TMS,isomer #29	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4021.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4058.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #30	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4129.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #31	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4085.0	Semi standard non polar	33892256
Orientin,5TMS,isomer #32	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4108.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #33	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4097.3	Semi standard non polar	33892256
Orientin,5TMS,isomer #34	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4100.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #35	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4082.5	Semi standard non polar	33892256
Orientin,5TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O	4018.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4020.3	Semi standard non polar	33892256
Orientin,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4067.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #39	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3999.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	4005.3	Semi standard non polar	33892256
Orientin,5TMS,isomer #40	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4001.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4071.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4035.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4052.2	Semi standard non polar	33892256
Orientin,5TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4055.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4020.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	4045.4	Semi standard non polar	33892256
Orientin,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4029.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4067.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4069.0	Semi standard non polar	33892256
Orientin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	3978.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4115.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O	4017.6	Semi standard non polar	33892256
Orientin,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4001.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4055.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4067.8	Semi standard non polar	33892256
Orientin,5TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	4071.1	Semi standard non polar	33892256
Orientin,5TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C	4062.9	Semi standard non polar	33892256
Orientin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4042.6	Semi standard non polar	33892256
Orientin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	3990.7	Semi standard non polar	33892256
Orientin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4048.0	Semi standard non polar	33892256
Orientin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4075.2	Semi standard non polar	33892256
Orientin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O	3991.5	Semi standard non polar	33892256
Orientin,6TMS,isomer #10	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4019.8	Semi standard non polar	33892256
Orientin,6TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4000.3	Semi standard non polar	33892256
Orientin,6TMS,isomer #12	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4027.9	Semi standard non polar	33892256
Orientin,6TMS,isomer #13	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4019.6	Semi standard non polar	33892256
Orientin,6TMS,isomer #14	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4013.9	Semi standard non polar	33892256
Orientin,6TMS,isomer #15	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3999.2	Semi standard non polar	33892256
Orientin,6TMS,isomer #16	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4006.5	Semi standard non polar	33892256
Orientin,6TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4031.9	Semi standard non polar	33892256
Orientin,6TMS,isomer #18	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4025.9	Semi standard non polar	33892256
Orientin,6TMS,isomer #19	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4020.9	Semi standard non polar	33892256
Orientin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O	4016.7	Semi standard non polar	33892256
Orientin,6TMS,isomer #20	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4004.6	Semi standard non polar	33892256
Orientin,6TMS,isomer #21	C[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4095.7	Semi standard non polar	33892256
Orientin,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O	3977.0	Semi standard non polar	33892256
Orientin,6TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4007.1	Semi standard non polar	33892256
Orientin,6TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3996.0	Semi standard non polar	33892256
Orientin,6TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3956.8	Semi standard non polar	33892256
Orientin,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4036.1	Semi standard non polar	33892256
Orientin,6TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4047.0	Semi standard non polar	33892256
Orientin,6TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C	3996.4	Semi standard non polar	33892256
Orientin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C	3994.2	Semi standard non polar	33892256
Orientin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3959.0	Semi standard non polar	33892256
Orientin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3983.2	Semi standard non polar	33892256
Orientin,6TMS,isomer #6	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3975.5	Semi standard non polar	33892256
Orientin,6TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3945.3	Semi standard non polar	33892256
Orientin,6TMS,isomer #8	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3971.1	Semi standard non polar	33892256
Orientin,6TMS,isomer #9	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3962.0	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4753.7	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)OC(CO)C(O)C1O	4809.4	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C1O	4822.0	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C1O	4801.1	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O	4768.0	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4774.8	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4808.3	Semi standard non polar	33892256
Orientin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4811.4	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4916.9	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4959.2	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4924.7	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C1O	4945.9	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4953.8	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C1O[Si](C)(C)C(C)(C)C	4931.9	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4931.3	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4964.0	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O	4948.8	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4914.0	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4921.8	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4943.3	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4952.7	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1O	4931.9	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4897.1	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O	4941.5	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4950.9	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4920.6	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	4989.5	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4960.1	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4921.7	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4940.0	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4908.1	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4915.8	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4931.1	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4905.7	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4941.5	Semi standard non polar	33892256
Orientin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4974.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O	4983.0	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4987.2	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4963.3	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4977.2	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4963.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4974.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4950.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4926.1	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4936.4	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4913.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4940.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	4998.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4958.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4943.6	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4981.4	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4991.0	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4947.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4961.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4958.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4987.1	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4984.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	5020.6	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4952.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4972.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4964.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O	4972.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4979.4	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4923.3	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4932.4	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4971.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4936.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4962.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O	4942.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4951.6	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4903.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4974.2	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O	4981.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4936.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O	5010.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4963.4	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4967.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4963.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1O	4965.1	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4921.2	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4964.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1O	4995.2	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4947.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4947.3	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O	5056.9	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	5010.7	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5027.3	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5060.3	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4944.8	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC3=O)C(O)C(O)C1O	5030.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC3=O)C(O)C(O)C1O	4984.5	Semi standard non polar	33892256
Orientin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4976.9	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 - Orientin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5359500000-f9adac53dffd9a9c99e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (3 TMS) - 70eV, Positive	splash10-0udm-2400649000-74ca092951d9881de08b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_4_39) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_4_41) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_4_45) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_5_37) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_5_41) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_5_42) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_5_44) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_6_22) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_6_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TMS_6_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS (TBDMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin GC-MS ("Orientin,3TMS,#26" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin , negative-QTOF	splash10-004j-0009400000-3059cfe62dc1fc2d4ae7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin , positive-QTOF	splash10-002b-0139400000-f3fff996fce68da266cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-004i-0029200000-9e20b610236551cee3e9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-001i-0940000000-6ade1586982fcaaa04d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-002b-0007900000-299d60fdf13ab2f062f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-002b-0007900000-db4be8b974f6d2f16d68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-004j-0029200000-1d510f55b44dccbf2f0c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-001i-0930000000-7ba47734d755fe6187d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-002b-0007900000-9af7a501987a53fa1186	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-001i-0930000000-1eb6b2cd4ec3df0a2991	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-004i-0029200000-daa29aee5f2e91989929	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-004j-0298000000-34defc81a94142eeadb5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-004j-0197000000-69a0d730bb6b380cf4ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Negative-QTOF	splash10-004j-0029200000-e3ead7f8fd2f272918ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Orientin 6V, Positive-QTOF	splash10-002b-0297000000-e1e2a2699aa7c4a528bf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 10V, Positive-QTOF	splash10-000t-0000900000-dbaba69a1ec2e196894c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 20V, Positive-QTOF	splash10-01pk-3321900000-58f0bdc82c44d422ce9b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 40V, Positive-QTOF	splash10-0bta-4298000000-6aa6da44ac805b909fae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 10V, Negative-QTOF	splash10-0002-0011900000-11759d86677ab5572af7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 20V, Negative-QTOF	splash10-00bj-8348900000-5afe26ef74613ffacf3c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 40V, Negative-QTOF	splash10-0006-9443000000-3dafb42d1ba4e7e09433	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 10V, Negative-QTOF	splash10-0002-0000900000-e34b057bc120eef7d6a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 20V, Negative-QTOF	splash10-0002-0000900000-578e80e06a8f791630d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 40V, Negative-QTOF	splash10-01t9-0955400000-d57d92c5c589d52431dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Orientin

METLIN ID

Not Available

PubChem Compound

5382105

PDB ID

Not Available

ChEBI ID

7781

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699391

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Orientin → 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Orientin → ({6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid	details
Orientin → {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details
Orientin → {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid	details
Orientin → {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Orientin → 6-(4-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Orientin → 6-(5-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Orientin → 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Orientin → 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Orientin → (5-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Orientin (HMDB0030614)

MOL for HMDB0030614 (Orientin)

3D MOL for HMDB0030614 (Orientin)

3D SDF for HMDB0030614 (Orientin)

3D-SDF for HMDB0030614 (Orientin)

PDB for HMDB0030614 (Orientin)

3D PDB for HMDB0030614 (Orientin)

SMILES for HMDB0030614 (Orientin)

INCHI for HMDB0030614 (Orientin)

Structure for HMDB0030614 (Orientin)

3D Structure for HMDB0030614 (Orientin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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