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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:22 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037505

Secondary Accession Numbers

HMDB37505

Metabolite Identification

Common Name

Trilobatin

Description

Trilobatin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Trilobatin has been detected, but not quantified in, pomes and strawberries (Fragaria X ananassa). This could make trilobatin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Trilobatin.

Structure

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


  Mrv0541 05061309492D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0037505
     RDKit          3D
Trilobatin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.6482    0.7100   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.3581   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.6232   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -1.9018   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -0.8561   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    0.2589    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.2395    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.1182    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.0721    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.0137   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -0.9778   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.1890   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.0536   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.1413   -1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.2362   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.1822   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.3904   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.5150    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -0.6714   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    0.4698   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738    0.0046   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    1.0542   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.2618    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    1.9674    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.2634    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.8032    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.2117    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.2876    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.0572   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.2169   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.4833   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5040   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -1.5117   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0179    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -2.8597   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.3820    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    2.1034    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    2.9149    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.0925   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -1.8490   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    3.0644   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    2.2146   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.5170    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.0663   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -0.5504   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -0.6758   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1829    1.1055   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.9723    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    2.8331    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -0.6164    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.3227    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.6682    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.1158    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.9530   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -3.2756   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 11  5  1  0
 30 12  1  0
 27 18  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END


  Mrv0541 05061309492D          

 31 33  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037505

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2

> <INCHI_KEY>
GSTCPEBQYSOEHV-UHFFFAOYSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.4093

> <EXACT_MASS>
436.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.344627982361885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.6274724393333329

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.988464526309649

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.337314499834097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758653

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
105.85169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trilobatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037505
     RDKit          3D
Trilobatin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.6482    0.7100   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.3581   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.6232   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -1.9018   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -0.8561   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    0.2589    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.2395    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.1182    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.0721    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.0137   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -0.9778   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.1890   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.0536   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.1413   -1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.2362   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.1822   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.3904   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.5150    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -0.6714   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    0.4698   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738    0.0046   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    1.0542   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.2618    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    1.9674    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.2634    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.8032    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.2117    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.2876    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.0572   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.2169   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.4833   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5040   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -1.5117   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0179    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -2.8597   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.3820    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    2.1034    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    2.9149    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.0925   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -1.8490   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    3.0644   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    2.2146   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.5170    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.0663   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -0.5504   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -0.6758   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1829    1.1055   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.9723    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    2.8331    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -0.6164    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.3227    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.6682    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.1158    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.9530   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -3.2756   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 11  5  1  0
 30 12  1  0
 27 18  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  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  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    5   10                                                       
CONECT    3    6   10                                                       
CONECT    4    1   11                                                       
CONECT    5    2   11                                                       
CONECT    6    3   13                                                       
CONECT    7   12   14                                                       
CONECT    8   12   15                                                       
CONECT    9   16   22                                                       
CONECT   10    1    2    3                                                  
CONECT   11    4    5   23                                                  
CONECT   12    7    8   30                                                  
CONECT   13    6   17   24                                                  
CONECT   14    7   17   25                                                  
CONECT   15    8   17   26                                                  
CONECT   16    9   18   31                                                  
CONECT   17   13   14   15                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   30   31                                                  
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   12   21                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0037505
HETATM    1  O1  UNL     1       3.648   0.710  -2.128  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.048  -0.358  -1.745  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.784  -1.623  -1.720  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.475  -1.902  -0.402  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.451  -0.856  -0.072  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.082   0.259   0.657  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.999   1.240   0.966  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.303   1.118   0.547  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.272   2.072   0.826  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.664   0.014  -0.175  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.759  -0.978  -0.492  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.649  -0.189  -1.362  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.031   1.054  -1.424  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.808   2.141  -1.876  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.281   1.236  -1.063  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.067   0.182  -0.615  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.383   0.390  -0.258  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.327  -0.515   0.208  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.413  -0.671  -0.644  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.175   0.470  -0.792  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.574   0.005  -1.219  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.438   1.054  -1.402  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.296   1.262   0.477  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.477   1.967   0.577  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.231   0.263   1.620  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.589   0.803   2.824  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.772  -0.212   1.631  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.675  -1.288   2.477  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.483  -1.057  -0.543  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.848  -1.217  -0.914  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.368  -2.483  -0.816  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.246  -2.504  -2.109  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.648  -1.512  -2.453  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.772  -2.018   0.440  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.024  -2.860  -0.531  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.046   0.382   1.005  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.691   2.103   1.537  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.095   2.915   1.350  1.00  0.00           H  
HETATM   39  H8  UNL     1       8.704  -0.092  -0.514  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.096  -1.849  -1.076  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.432   3.064  -1.947  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.730   2.215  -1.123  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.868  -1.517   0.270  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.745   1.066  -1.621  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.485  -0.550  -2.174  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.007  -0.676  -0.458  1.00  0.00           H  
HETATM   47  H16 UNL     1      -8.183   1.105  -0.768  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.457   1.972   0.630  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.379   2.833   1.043  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.846  -0.616   1.348  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.167   0.323   3.577  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.180   0.668   1.961  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.541  -2.116   1.938  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.027  -1.953  -0.199  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.851  -3.276  -0.501  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6   11
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   16   42
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   43
CONECT   19   20
CONECT   20   21   23   44
CONECT   21   22   45   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   27   50
CONECT   26   51
CONECT   27   28   52
CONECT   28   53
CONECT   29   30   30   54
CONECT   30   31
CONECT   31   55
END

HMDB0037505
     RDKit          3D
Trilobatin
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.6482    0.7100   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.3581   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.6232   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -1.9018   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -0.8561   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    0.2589    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.2395    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.1182    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.0721    0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.0137   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591   -0.9778   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.1890   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.0536   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.1413   -1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.2362   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.1822   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.3904   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.5150    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -0.6714   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    0.4698   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738    0.0046   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    1.0542   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.2618    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    1.9674    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.2634    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.8032    2.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.2117    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -1.2876    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.0572   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.2169   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.4833   -0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.5040   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -1.5117   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0179    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -2.8597   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.3820    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    2.1034    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    2.9149    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039   -0.0925   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -1.8490   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    3.0644   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    2.2146   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.5170    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.0663   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853   -0.5504   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -0.6758   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1829    1.1055   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.9723    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    2.8331    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -0.6164    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.3227    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.6682    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.1158    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.9530   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -3.2756   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 11  5  1  0
 30 12  1  0
 27 18  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
P-Phloridzin	HMDB
P-Phlorizin	HMDB
Phloretin-4'-O-glucoside	MeSH

Chemical Formula

C₂₁H₂₄O₁₀

Average Molecular Weight

436.4093

Monoisotopic Molecular Weight

436.136946988

IUPAC Name

1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

trilobatin

CAS Registry Number

4192-90-9

SMILES

OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2

InChI Key

GSTCPEBQYSOEHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Butyrophenone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Resorcinol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120518 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037505)
Cytoplasm (HMDB: HMDB0037505)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037505)

Source

Exogenous

Food

Food (HMDB: HMDB0037505)

Fruit

Berry

Strawberry (FooDB: FOOD00083)

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0037505)

Not Available

Nutrient (HMDB: HMDB0037505)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 °C	Not Available
Boiling Point	918.47 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	58850 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.653 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.06 g/L	ALOGPS
logP	0.45	ALOGPS
logP	1.63	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.85 m³·mol⁻¹	ChemAxon
Polarizability	43.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.959	31661259
DarkChem	[M-H]-	197.448	31661259
DeepCCS	[M+H]+	198.999	30932474
DeepCCS	[M-H]-	196.641	30932474
DeepCCS	[M-2H]-	230.185	30932474
DeepCCS	[M+Na]+	205.458	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	199.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trilobatin	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4556.6	Standard polar	33892256
Trilobatin	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4043.8	Standard non polar	33892256
Trilobatin	OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4122.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trilobatin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4025.8	Semi standard non polar	33892256
Trilobatin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4042.1	Semi standard non polar	33892256
Trilobatin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O)C=C1	4019.3	Semi standard non polar	33892256
Trilobatin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O	4017.7	Semi standard non polar	33892256
Trilobatin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C1O	3997.7	Semi standard non polar	33892256
Trilobatin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	4008.8	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3941.3	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	3930.0	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1	3862.3	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1	3837.5	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1	3857.9	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C1O	3879.6	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3887.2	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C1O[Si](C)(C)C	3863.7	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O	3891.8	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3923.1	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3886.7	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3913.6	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3916.9	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3894.9	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3926.0	Semi standard non polar	33892256
Trilobatin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3973.8	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3851.9	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3882.8	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3840.2	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3813.4	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3828.4	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3850.9	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	3803.3	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3833.3	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3819.2	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3785.4	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3861.5	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3806.3	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3799.2	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	3880.6	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1	3754.3	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1	3765.5	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1	3776.2	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3844.7	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3856.7	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3808.4	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3838.5	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3780.1	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3750.3	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3774.2	Semi standard non polar	33892256
Trilobatin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3850.0	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3780.8	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3791.5	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3745.5	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3771.0	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3737.8	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3863.2	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	3780.4	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3775.0	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3741.9	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3795.8	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3761.1	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3802.4	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	3796.1	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3783.9	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3755.5	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3785.4	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3785.6	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1	3730.6	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3769.2	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3792.8	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3767.3	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3739.5	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3759.0	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3799.4	Semi standard non polar	33892256
Trilobatin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3833.6	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3769.8	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3816.4	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3757.7	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	3764.7	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3709.9	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3748.5	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3767.3	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3755.0	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3759.0	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3761.7	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3772.5	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3805.0	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3767.8	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3740.6	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3773.8	Semi standard non polar	33892256
Trilobatin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3735.8	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3750.2	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3769.4	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.7	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3760.2	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3739.3	Semi standard non polar	33892256
Trilobatin,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3712.7	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4264.1	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4275.3	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O)C=C1	4273.7	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O	4279.2	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C1O	4261.0	Semi standard non polar	33892256
Trilobatin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	4270.6	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4392.9	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4445.8	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1	4396.3	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1	4371.5	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4381.5	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4373.4	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4381.9	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4358.7	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O	4393.6	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4392.0	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4365.7	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4375.2	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4390.1	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4372.7	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4387.3	Semi standard non polar	33892256
Trilobatin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4455.9	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4528.6	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4517.6	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4486.5	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4479.0	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4488.2	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4546.1	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4554.0	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4491.8	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4535.7	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4541.0	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4543.3	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4539.4	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4538.9	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4640.2	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1	4515.7	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4512.5	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4524.2	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4487.0	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4504.1	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4478.1	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4488.5	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4504.6	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4519.2	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4509.5	Semi standard non polar	33892256
Trilobatin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4486.7	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4705.1	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4583.4	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4678.9	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4710.0	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4678.6	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4644.3	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)CCC1=CC=C(O)C=C1	4563.5	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4591.0	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4652.3	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4603.0	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4652.3	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4625.2	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4734.5	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C1	4608.8	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4664.1	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4724.3	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4722.7	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4633.2	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4598.7	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4613.1	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4655.9	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4666.7	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4664.3	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4599.7	Semi standard non polar	33892256
Trilobatin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4643.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-5913400000-47cf252550936db167d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobatin GC-MS (3 TMS) - 70eV, Positive	splash10-000i-5970017000-736aef42d6bd8a49c04a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 10V, Positive-QTOF	splash10-00p0-0290600000-60de9c4190fbea809b04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 20V, Positive-QTOF	splash10-0pdi-0980000000-1557db66e223bae8df12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 40V, Positive-QTOF	splash10-0pdi-1930000000-92d5f9154503df3c6d8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 10V, Negative-QTOF	splash10-0079-0260900000-bb858d86f95ba18bd7d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 20V, Negative-QTOF	splash10-00di-0490200000-b80e28be3146cf2a3fcf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 40V, Negative-QTOF	splash10-0g4i-3690000000-7e836b454c083bbae1f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 10V, Positive-QTOF	splash10-002r-0441900000-6ddbd5a75ebcf3f45e50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 20V, Positive-QTOF	splash10-0pxs-1912000000-571661f96f58557888fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 40V, Positive-QTOF	splash10-0a6r-7900000000-eb52b2364fac12108739	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 10V, Negative-QTOF	splash10-000i-0310900000-7a48ee2433c25382b837	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 20V, Negative-QTOF	splash10-0100-1971200000-a4e6d4fddcfbcdffcb67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobatin 40V, Negative-QTOF	splash10-014i-2920000000-9cbd70fd6e09b0edc956	2021-09-23	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

FDB016580

KNApSAcK ID

C00007991

Chemspider ID

24846091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13188898

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1616021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Trilobatin (HMDB0037505)

MOL for HMDB0037505 (Trilobatin)

3D MOL for HMDB0037505 (Trilobatin)

3D SDF for HMDB0037505 (Trilobatin)

3D-SDF for HMDB0037505 (Trilobatin)

PDB for HMDB0037505 (Trilobatin)

3D PDB for HMDB0037505 (Trilobatin)

SMILES for HMDB0037505 (Trilobatin)

INCHI for HMDB0037505 (Trilobatin)

Structure for HMDB0037505 (Trilobatin)

3D Structure for HMDB0037505 (Trilobatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra