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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:12 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037260

Secondary Accession Numbers

HMDB37260

Metabolite Identification

Common Name

Todatriol glucoside

Description

Todatriol glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Todatriol glucoside.

Structure

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

  Mrv0541 05061309402D          

 27 28  0  0  0  0            999 V2000
   -2.8579    3.3000    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.0000    3.3000    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
   -0.7145    2.0625    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    3.5724    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0037260
     RDKit          3D
Todatriol glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.8124   -1.3344   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.0677   -1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.2694   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -0.6208   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.2254    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.1768    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.9649    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.1837   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.9375    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.8349    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.6143    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.0379   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1659   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.4080   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.1595   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.4862   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -0.3127   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.5219    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.6409    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -0.6999    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -1.8191    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0206    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    1.9127    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    3.1570    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    1.5078   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    2.3557   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    2.4149   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -1.4590   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5080   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.1565   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.5955   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.2040    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0030    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.0942    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.3445   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.9326    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.9593    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.0261    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.2464   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.1584   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.5152   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.1473   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.4854   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.4954    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.5629    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    2.4792    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.6235    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3134    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    3.7731    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    3.4236   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    1.6695   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    2.3340    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

  Mrv0541 05061309402D          

 27 28  0  0  0  0            999 V2000
   -2.8579    3.3000    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.0000    3.3000    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
   -0.7145    2.0625    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    3.5724    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037260

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O10/c1-24-11-5-8(4-10(20)16(11)25-2)3-9(19)7-26-17-15(23)14(22)13(21)12(6-18)27-17/h4-5,9,12-15,17-23H,3,6-7H2,1-2H3

> <INCHI_KEY>
OFPQILBGSKDVRR-UHFFFAOYSA-N

> <FORMULA>
C17H26O10

> <MOLECULAR_WEIGHT>
390.3823

> <EXACT_MASS>
390.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.125057280888925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.5255211869999996

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21042099729873

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.024259170757752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422282606

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
90.912

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037260
     RDKit          3D
Todatriol glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.8124   -1.3344   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.0677   -1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.2694   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -0.6208   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.2254    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.1768    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.9649    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.1837   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.9375    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.8349    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.6143    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.0379   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1659   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.4080   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.1595   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.4862   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -0.3127   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.5219    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.6409    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -0.6999    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -1.8191    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0206    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    1.9127    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    3.1570    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    1.5078   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    2.3557   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    2.4149   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -1.4590   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5080   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.1565   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.5955   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.2040    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0030    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.0942    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.3445   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.9326    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.9593    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.0261    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.2464   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.1584   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.5152   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.1473   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.4854   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.4954    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.5629    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    2.4792    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.6235    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3134    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    3.7731    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    3.4236   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    1.6695   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    2.3340    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   6.930   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       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    8    9                                                       
CONECT    4    8   10                                                       
CONECT    5    8   11                                                       
CONECT    6   12   18                                                       
CONECT    7    9   26                                                       
CONECT    8    3    4    5                                                  
CONECT    9    3    7   19                                                  
CONECT   10    4   16   20                                                  
CONECT   11    5   16   24                                                  
CONECT   12    6   13   27                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   17   23                                                  
CONECT   16   10   11   25                                                  
CONECT   17   15   26   27                                                  
CONECT   18    6                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    1   11                                                       
CONECT   25    2   16                                                       
CONECT   26    7   17                                                       
CONECT   27   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0037260
HETATM    1  C1  UNL     1      -4.812  -1.334  -2.492  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.995  -0.068  -1.899  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.222   0.269  -0.801  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.291  -0.621  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.539  -0.225   0.811  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.555  -1.177   1.337  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.217  -0.965   0.652  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.455  -1.184  -0.723  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.819  -1.937   1.170  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.017  -1.835   0.537  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.669  -0.614   0.640  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.774   0.038  -0.553  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.985  -0.166  -1.198  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.994   0.408  -2.596  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.012  -0.160  -3.406  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.128   0.486  -0.439  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.250  -0.313  -0.609  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.801   0.522   1.049  1.00  0.00           C  
HETATM   19  O7  UNL     1       3.994   1.641   1.338  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.958  -0.700   1.377  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.714  -1.819   1.035  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.735   1.021   1.375  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.671   1.913   0.869  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.852   3.157   1.451  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.404   1.508  -0.226  1.00  0.00           C  
HETATM   26  O10 UNL     1      -5.336   2.356  -0.755  1.00  0.00           O  
HETATM   27  C17 UNL     1      -6.694   2.415  -0.368  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.504  -1.459  -3.354  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.765  -1.508  -2.820  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.074  -2.157  -1.768  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.156  -1.596  -0.763  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.882  -2.204   1.113  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.379  -1.003   2.419  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.059   0.094   0.758  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.837  -0.345  -1.102  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.877  -1.933   2.275  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.405  -2.959   0.920  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.990   0.026   1.285  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.210  -1.246  -1.280  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.012   0.158  -3.016  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.932   1.515  -2.575  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.096  -1.147  -3.290  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.345   1.485  -0.859  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.706  -0.495   0.266  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.741   0.563   1.605  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.486   2.479   1.204  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.790  -0.776   2.485  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.442  -2.623   1.578  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.143   1.313   2.238  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.547   3.773   1.047  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.067   3.424  -0.634  1.00  0.00           H  
HETATM   52  H25 UNL     1      -7.316   1.670  -0.893  1.00  0.00           H  
HETATM   53  H26 UNL     1      -6.760   2.334   0.734  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6   22   22
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   20   38
CONECT   12   13
CONECT   13   14   16   39
CONECT   14   15   40   41
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   49
CONECT   23   24   25   25
CONECT   24   50
CONECT   25   26
CONECT   26   27
CONECT   27   51   52   53
END

HMDB0037260
     RDKit          3D
Todatriol glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.8124   -1.3344   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.0677   -1.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.2694   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -0.6208   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.2254    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.1768    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.9649    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.1837   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.9375    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.8349    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.6143    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.0379   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1659   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.4080   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.1595   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.4862   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -0.3127   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.5219    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.6409    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -0.6999    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -1.8191    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0206    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    1.9127    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    3.1570    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    1.5078   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    2.3557   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    2.4149   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -1.4590   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5080   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.1565   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.5955   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.2040    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0030    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.0942    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.3445   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.9326    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.9593    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.0261    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.2464   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.1584   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    1.5152   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.1473   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.4854   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.4954    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    0.5629    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    2.4792    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.7755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.6235    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3134    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    3.7731    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    3.4236   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    1.6695   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    2.3340    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₁₀

Average Molecular Weight

390.3823

Monoisotopic Molecular Weight

390.152597052

IUPAC Name

2-[2-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O)=C1OC

InChI Identifier

InChI=1S/C17H26O10/c1-24-11-5-8(4-10(20)16(11)25-2)3-9(19)7-26-17-15(23)14(22)13(21)12(6-18)27-17/h4-5,9,12-15,17-23H,3,6-7H2,1-2H3

InChI Key

OFPQILBGSKDVRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Acetal
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037260)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037260)

Source

Endogenous

Endogenous (HMDB: HMDB0037260)

Animal

Animal (HMDB: HMDB0037260)

Exogenous

Food

Food (HMDB: HMDB0037260)

Exogenous (HMDB: HMDB0037260)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037260)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037260)

Lipid metabolism pathway (HMDB: HMDB0037260)

Biochemical process

Lipid transport (HMDB: HMDB0037260)

Role

Biological role

Energy source (HMDB: HMDB0037260)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.93 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.91 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.04	31661259
DarkChem	[M-H]-	187.089	31661259
DeepCCS	[M+H]+	185.083	30932474
DeepCCS	[M-H]-	182.532	30932474
DeepCCS	[M-2H]-	217.415	30932474
DeepCCS	[M+Na]+	193.705	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Todatriol glucoside	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O)=C1OC	4497.6	Standard polar	33892256
Todatriol glucoside	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O)=C1OC	3357.8	Standard non polar	33892256
Todatriol glucoside	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O)=C1OC	3281.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Todatriol glucoside,1TMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3306.9	Semi standard non polar	33892256
Todatriol glucoside,1TMS,isomer #2	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1OC	3277.1	Semi standard non polar	33892256
Todatriol glucoside,1TMS,isomer #3	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1OC	3252.1	Semi standard non polar	33892256
Todatriol glucoside,1TMS,isomer #4	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1OC	3237.3	Semi standard non polar	33892256
Todatriol glucoside,1TMS,isomer #5	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1OC	3246.4	Semi standard non polar	33892256
Todatriol glucoside,1TMS,isomer #6	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1OC	3309.9	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3211.8	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #10	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1OC	3163.8	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #11	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1OC	3154.5	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #12	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1OC	3177.6	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #13	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1OC	3178.1	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #14	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1OC	3158.4	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #15	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3158.4	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3207.6	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3192.8	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3200.3	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3241.7	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #6	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1OC	3178.9	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #7	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1OC	3173.9	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #8	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1OC	3177.3	Semi standard non polar	33892256
Todatriol glucoside,2TMS,isomer #9	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1OC	3192.7	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3130.9	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3113.0	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #11	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1OC	3126.5	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #12	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1OC	3164.0	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #13	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1OC	3113.3	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #14	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1OC	3135.6	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #15	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1OC	3101.7	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #16	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3110.7	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #17	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1OC	3131.3	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #18	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1OC	3109.5	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #19	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3109.2	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3096.1	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #20	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3110.6	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3127.5	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3111.9	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3115.7	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3126.5	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3125.4	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3122.1	Semi standard non polar	33892256
Todatriol glucoside,3TMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3101.1	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O)=C1OC	3074.6	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3050.5	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #11	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1OC	3135.5	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #12	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1OC	3086.4	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #13	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3132.5	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #14	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3083.8	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #15	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3076.6	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3140.5	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3073.8	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3070.4	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #5	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3032.9	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #6	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3063.0	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3060.5	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3050.3	Semi standard non polar	33892256
Todatriol glucoside,4TMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3072.5	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O)=C1OC	3132.0	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3068.9	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3125.4	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3059.5	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3047.8	Semi standard non polar	33892256
Todatriol glucoside,5TMS,isomer #6	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3132.9	Semi standard non polar	33892256
Todatriol glucoside,6TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC	3119.2	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3554.0	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #2	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1OC	3507.9	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #3	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1OC	3526.6	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #4	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1OC	3505.6	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #5	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3520.9	Semi standard non polar	33892256
Todatriol glucoside,1TBDMS,isomer #6	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3563.5	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3670.7	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #10	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1OC	3663.8	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #11	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3667.3	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #12	COC1=CC(CC(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3704.6	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #13	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3675.8	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #14	COC1=CC(CC(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3683.0	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #15	COC1=CC(CC(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3688.4	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3701.3	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3677.9	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3694.6	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3726.1	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #6	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1OC	3660.7	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #7	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1OC	3646.1	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #8	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3653.1	Semi standard non polar	33892256
Todatriol glucoside,2TBDMS,isomer #9	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3686.3	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3821.5	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3833.7	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #11	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1OC	3823.5	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #12	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3853.5	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #13	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3841.0	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #14	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3823.7	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #15	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3837.6	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #16	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3827.2	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #17	COC1=CC(CC(O)COC2OC(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)=C1OC	3822.0	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #18	COC1=CC(CC(O)COC2OC(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)=C1OC	3836.8	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #19	COC1=CC(CC(O)COC2OC(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)=C1OC	3835.5	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3801.9	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #20	COC1=CC(CC(O)COC2OC(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)=C1OC	3850.9	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3811.4	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3827.3	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3804.6	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3826.1	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3847.3	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3832.2	Semi standard non polar	33892256
Todatriol glucoside,3TBDMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3830.6	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3968.7	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3973.6	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #11	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)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)=C1OC	4018.7	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #12	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)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)=C1OC	3996.1	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #13	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)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)=C1OC	4027.6	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #14	COC1=CC(CC(O)COC2OC(CO[Si](C)(C)C(C)(C)C)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)=C1OC	3994.9	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #15	COC1=CC(CC(O)COC2OC(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[Si](C)(C)C(C)(C)C)=C1OC	3975.8	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	4045.8	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3978.1	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3977.5	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3962.7	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #6	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3967.3	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #7	COC1=CC(CC(COC2OC(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)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC	3946.4	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3956.9	Semi standard non polar	33892256
Todatriol glucoside,4TBDMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC	3959.7	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 - Todatriol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-8928000000-72171861494eb69c0b4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Todatriol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03xr-1272129000-0df01509bae956f4fa15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Todatriol glucoside 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 - Todatriol glucoside 10V, Positive-QTOF	splash10-006x-0219000000-f2c3477192a6f0fae5dd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 20V, Positive-QTOF	splash10-03fr-1594000000-649cde621186afe733b5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 40V, Positive-QTOF	splash10-01ox-4922000000-ea808529599648c09d16	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 10V, Negative-QTOF	splash10-002r-2539000000-40a8f3aa158113319964	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 20V, Negative-QTOF	splash10-024r-4934000000-62ea7fef56e45c7faa09	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 40V, Negative-QTOF	splash10-054o-9730000000-699dbc6e9bda1fc6f5a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 10V, Negative-QTOF	splash10-000i-0229000000-318c779750557e510e2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 20V, Negative-QTOF	splash10-0ab9-7689000000-7e2d2e775f0110af5ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 40V, Negative-QTOF	splash10-0aos-9633000000-1d1761c679dc5d70ec81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 10V, Positive-QTOF	splash10-01vo-0269000000-9babb968c8ed144b1af7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 20V, Positive-QTOF	splash10-03dl-1983000000-6475ee8ebe6c4643aa7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Todatriol glucoside 40V, Positive-QTOF	splash10-0gb9-3910000000-baf7b036077ace3bf53e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016277

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73118547

PDB ID

Not Available

ChEBI ID

169149

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Todatriol glucoside (HMDB0037260)

MOL for HMDB0037260 (Todatriol glucoside)

3D MOL for HMDB0037260 (Todatriol glucoside)

3D SDF for HMDB0037260 (Todatriol glucoside)

3D-SDF for HMDB0037260 (Todatriol glucoside)

PDB for HMDB0037260 (Todatriol glucoside)

3D PDB for HMDB0037260 (Todatriol glucoside)

SMILES for HMDB0037260 (Todatriol glucoside)

INCHI for HMDB0037260 (Todatriol glucoside)

Structure for HMDB0037260 (Todatriol glucoside)

3D Structure for HMDB0037260 (Todatriol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra