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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:57 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039233

Secondary Accession Numbers

HMDB39233

Metabolite Identification

Common Name

Verbasoside

Description

Verbasoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Verbasoside has been detected, but not quantified in, root vegetables. This could make verbasoside a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Verbasoside.

Structure

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


  Mrv0541 05061310572D          

 32 34  0  0  0  0            999 V2000
   -6.4302   -1.2375    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
   -0.7145    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
   -2.1434    2.0625    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0039233
     RDKit          3D
Verbasoside
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.4801    2.3611    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    0.8575    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.2068    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.2324    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.4078   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.4164   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.0406   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.9924   -2.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.2128   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.3709   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -3.4096   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.7428   -2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.2065   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.6704   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.2321   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.1769   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.6949    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.0223    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    0.5655    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822   -0.2322    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0223   -0.6935    2.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6508   -0.5744    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841   -1.3732   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180   -0.1106   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.5039   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    0.0223    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.4081   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.7112    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4602    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.0380   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    0.4830    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.8049    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.8537    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.7088    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.6371    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7018    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.2952    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    1.4208   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.2277   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.6241   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.5715   -3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.1875   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.6830   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2482   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.0612   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.8122   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.2213    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.3290   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.1674   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.6579    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    0.8465    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -1.2702    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744   -1.6619   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.3683   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    1.6009   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1444    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.3321   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.9531    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.4882   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.8861   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    1.2242    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665   -1.0062    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
M  END


  Mrv0541 05061310572D          

 32 34  0  0  0  0            999 V2000
   -6.4302   -1.2375    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
   -0.7145    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
   -2.1434    2.0625    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3

> <INCHI_KEY>
DORPKYRPJIIARM-UHFFFAOYSA-N

> <FORMULA>
C20H30O12

> <MOLECULAR_WEIGHT>
462.445

> <EXACT_MASS>
462.173726424

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.7769874364636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.6073347143333323

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.901129299071268

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.445728835904514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906358957237

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
104.87359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039233
     RDKit          3D
Verbasoside
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.4801    2.3611    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    0.8575    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.2068    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.2324    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.4078   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.4164   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.0406   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.9924   -2.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.2128   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.3709   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -3.4096   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.7428   -2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.2065   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.6704   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.2321   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.1769   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.6949    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.0223    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    0.5655    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822   -0.2322    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0223   -0.6935    2.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6508   -0.5744    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841   -1.3732   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180   -0.1106   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.5039   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    0.0223    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.4081   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.7112    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4602    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.0380   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    0.4830    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.8049    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.8537    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.7088    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.6371    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7018    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.2952    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    1.4208   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.2277   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.6241   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.5715   -3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.1875   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.6830   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2482   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.0612   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.8122   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.2213    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.3290   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.1674   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.6579    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    0.8465    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -1.2702    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744   -1.6619   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.3683   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    1.6009   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1444    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.3321   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.9531    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.4882   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.8861   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    1.2242    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665   -1.0062    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  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     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -3.080   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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  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     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -5.390   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      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    5    9                                                       
CONECT    5    4   29                                                       
CONECT    6    9   11                                                       
CONECT    7   12   21                                                       
CONECT    8    1   13   30                                                  
CONECT    9    2    4    6                                                  
CONECT   10    3   11   22                                                  
CONECT   11    6   10   23                                                  
CONECT   12    7   14   31                                                  
CONECT   13    8   15   24                                                  
CONECT   14   12   18   25                                                  
CONECT   15   13   16   26                                                  
CONECT   16   15   20   27                                                  
CONECT   17   18   19   28                                                  
CONECT   18   14   17   32                                                  
CONECT   19   17   29   31                                                  
CONECT   20   16   30   32                                                  
CONECT   21    7                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29    5   19                                                       
CONECT   30    8   20                                                       
CONECT   31   12   19                                                       
CONECT   32   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0039233
HETATM    1  C1  UNL     1       4.480   2.361   2.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.697   0.857   2.231  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.580   0.207   1.775  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.440   0.232   0.397  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.310  -0.408  -0.044  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.451   0.416  -0.786  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.412  -0.041  -2.226  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.820   0.992  -2.974  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.472  -1.213  -2.294  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.890  -2.371  -1.438  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.032  -3.410  -1.693  1.00  0.00           O  
HETATM   12  O5  UNL     1      -0.789  -0.743  -2.048  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.007  -0.207  -0.802  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.084   0.670  -0.933  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.209   0.232  -0.276  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.373   1.177  -0.416  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.578   0.695   0.294  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.831   1.022   1.616  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.958   0.565   2.258  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.882  -0.232   1.628  1.00  0.00           C  
HETATM   21  O7  UNL     1      -9.022  -0.693   2.281  1.00  0.00           O  
HETATM   22  C15 UNL     1      -7.651  -0.574   0.302  1.00  0.00           C  
HETATM   23  O8  UNL     1      -8.584  -1.373  -0.316  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.518  -0.111  -0.332  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.111   0.504  -0.162  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.233   0.022   1.165  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.653  -0.408  -0.291  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.844  -1.711   0.093  1.00  0.00           O  
HETATM   29  C19 UNL     1       5.832   0.460   0.062  1.00  0.00           C  
HETATM   30  O11 UNL     1       7.000   0.038  -0.571  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.975   0.483   1.557  1.00  0.00           C  
HETATM   32  O12 UNL     1       6.401  -0.805   1.951  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.217   2.854   2.736  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.641   2.709   1.043  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.481   2.637   2.463  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.725   0.702   3.332  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.457   1.295   0.078  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.971   1.421  -0.806  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.404  -0.228  -2.620  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.344   1.624  -2.376  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.488  -1.572  -3.348  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.832  -2.187  -0.358  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.902  -2.683  -1.773  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.259  -4.248  -1.225  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.384  -1.061  -0.165  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.497  -0.812  -0.511  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.953   0.221   0.823  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.640   1.329  -1.485  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.075   2.167  -0.007  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.092   1.658   2.115  1.00  0.00           H  
HETATM   51  H19 UNL     1      -7.117   0.847   3.296  1.00  0.00           H  
HETATM   52  H20 UNL     1      -9.679  -1.270   1.806  1.00  0.00           H  
HETATM   53  H21 UNL     1      -8.474  -1.662  -1.290  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.323  -0.368  -1.365  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.123   1.601  -0.014  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.681  -0.144   1.498  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.450  -0.332  -1.375  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.322  -1.953   0.895  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.586   1.488  -0.278  1.00  0.00           H  
HETATM   60  H28 UNL     1       6.861  -0.886  -0.901  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.751   1.224   1.887  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.267  -1.006   1.555  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4
CONECT    4    5   27   37
CONECT    5    6
CONECT    6    7   25   38
CONECT    7    8    9   39
CONECT    8   40
CONECT    9   10   12   41
CONECT   10   11   42   43
CONECT   11   44
CONECT   12   13
CONECT   13   14   25   45
CONECT   14   15
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   18   24
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   24   24
CONECT   23   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   61
CONECT   32   62
END

HMDB0039233
     RDKit          3D
Verbasoside
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.4801    2.3611    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    0.8575    2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.2068    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.2324    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.4078   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.4164   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.0406   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.9924   -2.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.2128   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.3709   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -3.4096   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.7428   -2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.2065   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.6704   -0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.2321   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.1769   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.6949    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.0223    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    0.5655    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822   -0.2322    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0223   -0.6935    2.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6508   -0.5744    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841   -1.3732   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180   -0.1106   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.5039   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    0.0223    1.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -0.4081   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.7112    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.4602    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.0380   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    0.4830    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008   -0.8049    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.8537    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.7088    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.6371    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.7018    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.2952    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    1.4208   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.2277   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.6241   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.5715   -3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.1875   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.6830   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2482   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.0612   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.8122   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.2213    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.3290   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.1674   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.6579    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    0.8465    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -1.2702    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744   -1.6619   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -0.3683   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    1.6009   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.1444    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.3321   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.9531    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.4882   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.8861   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    1.2242    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665   -1.0062    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
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 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Decaffeoylverbascoside	HMDB, MeSH
Dicaffeoylacteoside	HMDB

Chemical Formula

C₂₀H₃₀O₁₂

Average Molecular Weight

462.445

Monoisotopic Molecular Weight

462.173726424

IUPAC Name

2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol

Traditional Name

2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol

CAS Registry Number

61548-34-3

SMILES

CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3

InChI Key

DORPKYRPJIIARM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039233)
Cytoplasm (HMDB: HMDB0039233)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039233)

Source

Exogenous

Food

Food (HMDB: HMDB0039233)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0039233)

Not Available

Nutrient (HMDB: HMDB0039233)

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	906000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.87 m³·mol⁻¹	ChemAxon
Polarizability	44.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.522	31661259
DarkChem	[M-H]-	200.67	31661259
DeepCCS	[M+H]+	204.361	30932474
DeepCCS	[M-H]-	202.003	30932474
DeepCCS	[M-2H]-	235.564	30932474
DeepCCS	[M+Na]+	210.793	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verbasoside	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O	4668.1	Standard polar	33892256
Verbasoside	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O	4111.8	Standard non polar	33892256
Verbasoside	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O	3917.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verbasoside,1TMS,isomer #1	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3950.1	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #2	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O	3943.6	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #3	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O	3923.7	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #4	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O	3930.3	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #5	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3953.5	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #6	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3937.9	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #7	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3908.7	Semi standard non polar	33892256
Verbasoside,1TMS,isomer #8	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3946.5	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3914.1	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #10	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3918.0	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #11	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3894.8	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #12	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3866.2	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #13	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3897.7	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #14	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O	3881.5	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #15	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3878.0	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #16	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3831.5	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #17	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3805.1	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #18	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3857.3	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #19	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3884.7	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3873.2	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #20	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3843.0	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #21	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3819.0	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #22	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3865.8	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #23	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3910.7	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #24	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3882.5	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #25	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3909.2	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #26	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3885.8	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #27	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3878.4	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #28	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3887.8	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3864.1	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3916.7	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3900.6	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3873.6	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3903.0	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #8	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O	3874.3	Semi standard non polar	33892256
Verbasoside,2TMS,isomer #9	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O	3865.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3895.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3770.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3814.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3789.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3779.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3752.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3796.8	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3853.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3828.8	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3872.1	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3837.4	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3808.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3843.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3842.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #22	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O	3817.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #23	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3800.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #24	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3774.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #25	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3755.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #26	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3791.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #27	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3794.1	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #28	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3759.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #29	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3740.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3793.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #30	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3780.7	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #31	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3853.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #32	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3831.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #33	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3873.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #34	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3823.1	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #35	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3828.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #36	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3824.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #37	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3830.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #38	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3794.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #39	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3773.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3836.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #40	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3817.8	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #41	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3771.8	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #42	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3740.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #43	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3789.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #44	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3752.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #45	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3750.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #46	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3748.0	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #47	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3786.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #48	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3754.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #49	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3801.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3824.8	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #50	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3774.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #51	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3767.6	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #52	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3762.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #53	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3823.7	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #54	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3842.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #55	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3840.5	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #56	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3825.9	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3859.2	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3831.3	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3795.1	Semi standard non polar	33892256
Verbasoside,3TMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3799.4	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3751.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3654.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3625.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3684.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3721.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3726.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3736.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3739.2	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3714.2	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3691.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3750.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3751.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3654.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3623.4	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3690.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3628.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3644.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3646.2	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3657.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3622.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3695.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3624.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3824.9	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3640.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3640.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3727.2	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3742.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3754.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3741.9	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #36	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3751.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #37	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O	3678.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #38	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O	3655.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #39	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C	3715.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3803.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #40	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3665.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #41	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3634.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #42	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3699.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #43	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3575.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #44	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3600.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #45	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3601.9	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #46	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3666.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #47	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3630.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #48	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3704.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #49	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3576.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3862.6	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #50	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3603.4	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #51	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3605.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #52	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3736.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #53	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3750.9	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #54	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3764.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #55	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3712.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #56	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3716.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #57	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3693.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #58	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3749.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #59	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3666.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3738.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #60	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3678.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #61	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3684.7	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #62	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3628.4	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #63	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3648.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #64	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3646.4	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #65	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3622.5	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #66	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3633.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #67	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3651.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #68	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3653.0	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #69	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3627.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3658.1	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #70	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3743.3	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3628.8	Semi standard non polar	33892256
Verbasoside,4TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3687.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O	3732.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3739.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3594.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3574.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3649.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3485.7	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3511.7	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #16	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3522.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #17	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3477.6	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #18	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3504.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #19	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3514.7	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3613.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #20	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3642.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3609.8	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #22	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3584.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #23	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3663.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #24	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3560.6	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #25	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3585.6	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #26	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3594.0	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #27	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3498.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #28	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3529.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #29	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3535.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3582.7	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #30	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3511.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #31	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3494.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #32	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3521.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #33	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3526.6	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #34	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3499.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #35	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3664.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #36	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3626.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #37	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3597.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #38	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3676.7	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #39	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3535.2	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3662.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #40	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3569.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #41	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3573.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #42	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3509.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #43	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3541.6	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #44	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3550.5	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #45	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3487.4	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #46	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3506.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #47	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3535.2	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #48	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3541.2	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #49	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3479.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3617.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #50	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3678.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #51	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3576.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #52	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3601.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #53	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3606.2	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #54	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3574.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #55	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3513.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #56	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3519.9	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3578.8	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3663.3	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3719.1	Semi standard non polar	33892256
Verbasoside,5TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3728.0	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3579.0	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3643.6	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3463.5	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3487.0	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3496.6	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3415.9	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3405.2	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3493.0	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3519.9	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3525.3	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3480.7	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3565.0	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3454.3	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3443.8	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #22	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3507.2	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #23	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3534.8	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #24	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3537.1	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #25	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3480.3	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #26	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.6	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #27	CC1OC(OC2C(O)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3454.1	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #28	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3494.1	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3637.4	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3483.9	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3496.8	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3512.7	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3475.5	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3483.5	Semi standard non polar	33892256
Verbasoside,6TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3500.3	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #1	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4212.1	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #2	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O	4194.1	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #3	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O	4180.6	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #4	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O	4185.2	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #5	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4212.7	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #6	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4180.1	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #7	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4175.1	Semi standard non polar	33892256
Verbasoside,1TBDMS,isomer #8	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4209.9	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4347.6	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #10	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4345.7	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #11	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4298.3	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #12	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4293.3	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #13	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4339.5	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #14	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O	4335.3	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #15	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4327.6	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #16	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4302.2	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #17	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4287.1	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #18	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4338.7	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #19	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4341.2	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #2	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4329.5	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #20	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4315.3	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #21	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4301.1	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #22	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4350.1	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #23	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4312.9	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #24	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4308.9	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #25	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4351.8	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #26	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4301.5	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #27	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4308.1	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #28	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4318.5	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #3	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4315.3	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #4	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4343.1	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #5	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4311.5	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #6	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4308.4	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4354.0	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #8	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O	4304.7	Semi standard non polar	33892256
Verbasoside,2TBDMS,isomer #9	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O	4294.0	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4494.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #10	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4409.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #11	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4443.9	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #12	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4410.9	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #13	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4381.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #14	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4384.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #15	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4428.5	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #16	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4413.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #17	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4397.2	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #18	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4452.9	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #19	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[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)C1O	4400.4	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4428.4	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #20	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4407.0	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #21	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4418.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #22	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O	4424.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #23	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4439.5	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #24	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4395.4	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #25	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4388.0	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #26	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4425.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #27	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4419.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #28	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4376.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #29	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4369.0	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4405.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #30	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4414.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #31	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4418.9	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #32	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4407.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #33	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4458.7	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #34	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4379.5	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #35	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4388.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #36	CC1OC(OC2C(O)C(CO[Si](C)(C)C(C)(C)C)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4397.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #37	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4450.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #38	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4429.2	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #39	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4422.7	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4400.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #40	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4467.9	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #41	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4390.4	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #42	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4391.4	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #43	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4433.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #44	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4390.0	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #45	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4396.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #46	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4398.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #47	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4417.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #48	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4415.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #49	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4452.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4401.5	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #50	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4414.7	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #51	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4418.6	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #52	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4421.5	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #53	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[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)C1O	4410.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #54	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4415.1	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #55	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4424.2	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #56	CC1OC(OC2C(O)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O)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	4416.3	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4444.2	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #7	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4442.7	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #8	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4431.8	Semi standard non polar	33892256
Verbasoside,3TBDMS,isomer #9	CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4406.0	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 - Verbasoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9382600000-ff7a36187cf53f374975	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verbasoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-9700047000-8f0f3e37ab322c69b800	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verbasoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verbasoside 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 - Verbasoside 10V, Positive-QTOF	splash10-00kb-0765900000-955a2f4cabdc4f3704c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 20V, Positive-QTOF	splash10-052k-0932000000-5b74eceab7af3fec79e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 40V, Positive-QTOF	splash10-000b-2941000000-d2e6ef39c4f424e55f66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 10V, Negative-QTOF	splash10-03di-2747900000-182db2ca320e25359adb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 20V, Negative-QTOF	splash10-03xs-1924100000-e8af63073e14b08dd5e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 40V, Negative-QTOF	splash10-03di-5911000000-0c09ab2ab3e2eb808587	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 10V, Negative-QTOF	splash10-03di-0221900000-26c691ec281b091d227e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 20V, Negative-QTOF	splash10-0015-4964400000-984767bcf46e08cb7ece	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 40V, Negative-QTOF	splash10-00di-4921000000-05dedf49e99545c16995	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 10V, Positive-QTOF	splash10-014s-0924100000-ddb3ed6b3936ead0c9ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 20V, Positive-QTOF	splash10-014s-0962100000-2d9e2fc2b7d0c814610a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbasoside 40V, Positive-QTOF	splash10-014r-5900000000-d256adcd6ddab06f5bb1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018766

KNApSAcK ID

C00030098

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

13889681

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875311

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 Verbasoside (HMDB0039233)

MOL for HMDB0039233 (Verbasoside)

3D MOL for HMDB0039233 (Verbasoside)

3D SDF for HMDB0039233 (Verbasoside)

3D-SDF for HMDB0039233 (Verbasoside)

PDB for HMDB0039233 (Verbasoside)

3D PDB for HMDB0039233 (Verbasoside)

SMILES for HMDB0039233 (Verbasoside)

INCHI for HMDB0039233 (Verbasoside)

Structure for HMDB0039233 (Verbasoside)

3D Structure for HMDB0039233 (Verbasoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra