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Showing metabocard for Benzyl gentiobioside (HMDB0041515)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:12:15 UTC
Update Date2022-03-07 02:57:03 UTC
HMDB IDHMDB0041515
Secondary Accession Numbers
  • HMDB41515
Metabolite Identification
Common NameBenzyl gentiobioside
DescriptionBenzyl gentiobioside 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. Benzyl gentiobioside has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make benzyl gentiobioside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl gentiobioside.
Structure
Data?1563863672
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041515 (Benzyl gentiobioside)


  Mrv0541 05061312432D          

 30 32  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041515 (Benzyl gentiobioside)

HMDB0041515
     RDKit          3D
Benzyl gentiobioside
 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.1432    0.8459    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661   -0.1689    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -0.6742    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.4124    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.1184    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    1.0982   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    1.9243    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.3570    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.6873   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.4854   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.2936    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -1.5309    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -1.5147   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.2244    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524   -1.2174    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.4940   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.7796   -1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -1.7915   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    1.7437   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.6025    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.9307    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    3.5596   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.4374    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    3.5108    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.1960   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -1.1495   -1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -1.4392   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -2.4397   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.7422   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.7572   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213    1.7115    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -1.0103    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    0.2448    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.0818    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.0575    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.5008    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    2.6942   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.6059    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.0816   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -2.1293   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -2.1186    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.0074    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.9881    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -1.4857   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -2.0032   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -2.0315   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.9166   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.1899    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    3.6916    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    4.5462   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    2.0345    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    4.0659    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -2.0568    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.7157   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.4601   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -3.3309   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -2.7491    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1199   -2.3099   -1.5485 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 23  8  1  0
 18 13  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END
Download

3D SDF for HMDB0041515 (Benzyl gentiobioside)


  Mrv0541 05061312432D          

 30 32  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041515

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2

> <INCHI_KEY>
LLEMMFPELBNINR-UHFFFAOYSA-N

> <FORMULA>
C19H28O11

> <MOLECULAR_WEIGHT>
432.419

> <EXACT_MASS>
432.163161738

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14094621168623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-2.3357752426666667

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432762279317746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910519316784676

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
97.70049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041515 (Benzyl gentiobioside)

HMDB0041515
     RDKit          3D
Benzyl gentiobioside
 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.1432    0.8459    2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661   -0.1689    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -0.6742    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.4124    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.1184    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    1.0982   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    1.9243    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.3570    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.6873   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.4854   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.2936    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -1.5309    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -1.5147   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.2244    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524   -1.2174    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.4940   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.7796   -1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231   -1.7915   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    1.7437   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.6025    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.9307    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    3.5596   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.4374    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    3.5108    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.1960   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -1.1495   -1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -1.4392   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -2.4397   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.7422   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.7572   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213    1.7115    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -1.0103    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    0.2448    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -1.0818    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.0575    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.5008    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    2.6942   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.6059    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.0816   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -2.1293   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -2.1186    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.0074    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.9881    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -1.4857   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -2.0032   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -2.0315   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.9166   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.1899    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    3.6916    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    4.5462   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    2.0345    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    4.0659    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -2.0568    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.7157   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.4601   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -3.3309   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -2.7491    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1199   -2.3099   -1.5485 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 23  8  1  0
 18 13  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END
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PDB for HMDB0041515 (Benzyl gentiobioside)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   20                                                       
CONECT    7    9   27                                                       
CONECT    8   11   28                                                       
CONECT    9    4    5    7                                                  
CONECT   10    6   12   29                                                  
CONECT   11    8   13   30                                                  
CONECT   12   10   14   21                                                  
CONECT   13   11   15   22                                                  
CONECT   14   12   16   23                                                  
CONECT   15   13   17   24                                                  
CONECT   16   14   19   25                                                  
CONECT   17   15   18   26                                                  
CONECT   18   17   27   30                                                  
CONECT   19   16   28   29                                                  
CONECT   20    6                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    7   18                                                       
CONECT   28    8   19                                                       
CONECT   29   10   19                                                       
CONECT   30   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
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3D PDB for HMDB0041515 (Benzyl gentiobioside)

COMPND    HMDB0041515
HETATM    1  O1  UNL     1      -6.143   0.846   2.135  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.166  -0.169   1.200  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.760  -0.674   0.906  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.044   0.412   0.418  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.672   0.118   0.292  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.129   1.098  -0.467  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.211   1.924   0.027  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.074   1.357   0.541  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.758   0.687  -0.424  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.104   0.485  -0.266  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.303  -0.294   0.856  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.836  -1.531   0.596  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.164  -1.515  -0.061  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.323  -1.224   0.662  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.552  -1.217   0.059  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.712  -1.494  -1.282  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.566  -1.780  -1.989  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.323  -1.792  -1.401  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.911   1.744  -0.150  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.788   1.602   0.921  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.024   2.931   0.199  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.500   3.560  -0.925  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.936   2.437   1.137  1.00  0.00           C  
HETATM   24  O8  UNL     1       0.142   3.511   1.579  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.547  -1.196  -0.445  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.528  -1.149  -1.418  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.832  -1.439  -1.208  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.717  -2.440  -2.144  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.900  -1.742  -0.162  1.00  0.00           C  
HETATM   30  O11 UNL     1      -6.176  -1.757  -0.715  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.021   1.711   1.658  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.832  -1.010   1.496  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.558   0.245   0.238  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.320  -1.082   1.838  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.300   0.057   1.332  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.675   2.501   0.878  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.953   2.694  -0.730  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.098   0.606   1.369  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.454  -0.082  -1.149  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.100  -2.129  -0.009  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.956  -2.119   1.541  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.180  -1.007   1.723  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.444  -0.988   0.641  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.692  -1.486  -1.751  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.672  -2.003  -3.062  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.464  -2.032  -2.022  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.539   1.917  -1.044  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.387   1.190   1.711  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.600   3.692   0.759  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.585   4.546  -0.886  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.412   2.035   2.053  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.043   4.066   0.779  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.385  -2.057   0.241  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.741  -1.716  -2.198  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.101  -0.460  -1.683  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.879  -3.331  -1.763  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.648  -2.749   0.248  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.120  -2.310  -1.548  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3   32   33
CONECT    3    4   29   34
CONECT    4    5
CONECT    5    6   25   35
CONECT    6    7
CONECT    7    8   36   37
CONECT    8    9   23   38
CONECT    9   10
CONECT   10   11   19   39
CONECT   11   12
CONECT   12   13   40   41
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
END
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SMILES for HMDB0041515 (Benzyl gentiobioside)

OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0041515 (Benzyl gentiobioside)

InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzyl gentiobiosideMeSH
Chemical FormulaC19H28O11
Average Molecular Weight432.419
Monoisotopic Molecular Weight432.163161738
IUPAC Name2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number56775-64-5
SMILES
OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2
InChI KeyLLEMMFPELBNINR-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility31 g/LALOGPS
logP-1.6ALOGPS
logP-2.3ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area178.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity97.7 m³·mol⁻¹ChemAxon
Polarizability43.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.45731661259
DarkChem[M-H]-194.68431661259
DeepCCS[M+H]+190.49730932474
DeepCCS[M-H]-188.10430932474
DeepCCS[M-2H]-222.4330932474
DeepCCS[M+Na]+197.93330932474
AllCCS[M+H]+200.832859911
AllCCS[M+H-H2O]+198.632859911
AllCCS[M+NH4]+202.832859911
AllCCS[M+Na]+203.432859911
AllCCS[M-H]-194.332859911
AllCCS[M+Na-2H]-194.832859911
AllCCS[M+HCOO]-195.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl gentiobiosideOCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O4096.6Standard polar33892256
Benzyl gentiobiosideOCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3950.9Standard non polar33892256
Benzyl gentiobiosideOCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3759.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzyl gentiobioside,1TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3626.9Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #2C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3609.3Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C1O3576.7Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #4C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O3624.5Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #5C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3591.3Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #6C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O3558.1Semi standard non polar33892256
Benzyl gentiobioside,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3602.7Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3511.4Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #10C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3507.8Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #11C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3520.2Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #12C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C3515.8Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3473.9Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #14C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O3444.0Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #15C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3471.0Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O3523.0Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #17C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O)C1O3478.9Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #18C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O3519.3Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #19C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O3485.6Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3473.2Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #20C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C3511.3Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3493.7Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3521.1Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3511.9Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3473.1Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3521.2Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O3520.6Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #8C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3475.3Semi standard non polar33892256
Benzyl gentiobioside,2TMS,isomer #9C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O3519.1Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3444.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3473.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3423.6Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3473.3Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3449.2Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3448.5Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3433.1Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3467.5Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O3469.9Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O3464.6Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #19C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3456.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3447.7Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #20C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3468.9Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3425.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #22C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O3422.7Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #23C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3457.8Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #24C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3465.2Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3507.9Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #26C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3460.2Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #27C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3418.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3449.9Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #29C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3419.0Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3482.3Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #30C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OCC2=CC=CC=C2)C1O3410.7Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #31C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C1O3423.2Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #32C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O3457.3Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O)C1O3451.7Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #34C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O3462.6Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #35C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3478.3Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3424.9Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3480.2Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3431.7Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3423.6Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3386.8Semi standard non polar33892256
Benzyl gentiobioside,3TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3424.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3429.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3386.4Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3377.8Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3333.1Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3382.5Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3343.0Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3362.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #16C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3340.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #17C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3394.2Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #18C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3416.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #19C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3386.4Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3392.3Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #20C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3437.3Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3450.7Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #22C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3381.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #23C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3355.7Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #24C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3405.5Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3378.3Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #26C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3415.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #27C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3384.8Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C3360.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #29C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3389.5Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3342.5Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #30C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3441.2Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #31C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3367.8Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #32C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3342.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C3347.4Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #34C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C1O3352.3Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #35C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O3411.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3396.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3415.4Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3362.9Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3416.6Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3396.0Semi standard non polar33892256
Benzyl gentiobioside,4TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3419.0Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3388.4Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3393.7Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3300.5Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3338.2Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3299.1Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3339.5Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3396.2Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3354.1Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3343.4Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3308.5Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #19C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O3345.4Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3333.6Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #20C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3339.8Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C3295.6Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3389.6Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3312.0Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3346.1Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3310.2Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3343.5Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3388.6Semi standard non polar33892256
Benzyl gentiobioside,5TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3339.3Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3317.1Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3358.5Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3306.4Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3315.9Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3357.8Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[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)C3312.9Semi standard non polar33892256
Benzyl gentiobioside,6TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3310.2Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3831.4Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3871.4Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C1O3836.3Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O3875.0Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3852.9Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O3823.3Semi standard non polar33892256
Benzyl gentiobioside,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3861.0Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O3938.7Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O3968.8Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3982.1Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C3975.4Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3952.1Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O3919.8Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O3921.8Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3981.7Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O)C1O3937.6Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O3954.3Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3950.1Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3911.5Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3960.4Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3950.5Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3953.4Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3942.7Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3910.9Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3952.4Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O3969.7Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3922.8Semi standard non polar33892256
Benzyl gentiobioside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O3945.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O4040.2Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4039.5Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4027.3Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4056.0Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4042.4Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4039.4Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4025.8Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4060.4Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4060.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4023.8Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4021.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4040.2Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4032.9Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4031.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O4037.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O4023.3Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4028.5Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4090.7Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4052.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O4034.6Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O4015.9Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4018.5Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4029.0Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OCC2=CC=CC=C2)C1O4029.9Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C1O4036.3Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O4033.1Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O)C1O4035.8Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O4047.1Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4040.7Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4011.9Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4041.8Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4028.5Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4010.9Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4022.1Semi standard non polar33892256
Benzyl gentiobioside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4027.5Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4176.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4135.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[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)C1O4128.0Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[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)C1O4160.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[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)C4148.5Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4164.4Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4169.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4160.4Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)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)C1O4154.1Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)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)C4166.4Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)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)C4152.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4135.6Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)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)C4173.7Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4191.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4140.7Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4146.4Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4150.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4153.8Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4137.1Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4163.7Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C4154.0Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O4177.8Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4164.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O4168.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4135.6Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4140.9Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C4149.8Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C1O4137.6Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O4149.3Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4156.6Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4152.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4173.2Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4170.0Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4137.6Semi standard non polar33892256
Benzyl gentiobioside,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4154.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl gentiobioside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hmo-7986800000-80b4559bfbcb538393832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl gentiobioside GC-MS (3 TMS) - 70eV, Positivesplash10-001l-6452049000-f2714715ac67da53afff2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl gentiobioside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 10V, Positive-QTOFsplash10-00l6-7221900000-28ce41fc8ee83a7ef4252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 20V, Positive-QTOFsplash10-0006-9620100000-1d30e3ccdb3e96df9b2c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 40V, Positive-QTOFsplash10-0006-9301000000-51ca1aa235ac201bfb9c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 10V, Negative-QTOFsplash10-06si-3841900000-f1bee0977bcc47125e4c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 20V, Negative-QTOFsplash10-03fr-4921200000-65562748e64d7a0ff3cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 40V, Negative-QTOFsplash10-0a6u-9701000000-b398005736032699fd342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 10V, Negative-QTOFsplash10-001i-2203900000-54eadcd50c2be358410e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 20V, Negative-QTOFsplash10-0a4i-9368300000-7dabee29516bf97d1cd92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 40V, Negative-QTOFsplash10-054o-9211000000-89dceae93725084cdf722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 10V, Positive-QTOFsplash10-000x-6420900000-4400bcd33368a5a6ffe92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 20V, Positive-QTOFsplash10-0006-9212100000-782c9930bc54d81bcf3c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl gentiobioside 40V, Positive-QTOFsplash10-0006-9210000000-c3fc47c410e4870146852021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021490
KNApSAcK IDC00053974
Chemspider ID3367711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzyl gentiobioside
METLIN IDNot Available
PubChem Compound4155678
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1414521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .