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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:23 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041190

Secondary Accession Numbers

HMDB41190

Metabolite Identification

Common Name

Benzyl beta-primeveroside

Description

Benzyl beta-primeveroside 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 beta-primeveroside has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make benzyl beta-primeveroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl beta-primeveroside.

Structure

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


  Mrv0541 05061312272D          

 28 30  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
    1.4289    5.7750    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
    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
    5.7158   10.7250    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
    5.0013   11.1375    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    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
    4.2868    9.9000    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
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    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
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    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
    5.0013    9.4875    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
    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  6  1  0  0  0  0
 10  7  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 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0041190
     RDKit          3D
Benzyl beta-primeveroside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.8116    0.4233   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -0.8614   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.1499   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.3678   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.4661   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.3335   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.3239   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.7112   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    0.0885   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.5109    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.1087    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -0.7981    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.2326    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.1571    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -2.5574    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -2.0670    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1602   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.7302   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.9798    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    2.2353    2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    2.7720    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.9981    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.9380    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.7119    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.0240    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    1.2523    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015   -0.9573    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.6339    1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5055    0.5442   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -1.5671   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -2.2329   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -0.9083   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -1.5044   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.7732    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.0947   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.0480   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.0171    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.3652    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6951    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.5389    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.2756    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501   -2.3801   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -0.7446   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.0087   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.4363    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    3.1651    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.9373   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.7387   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.4775   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.7509    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.1049    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.6138   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.9942    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.3411    2.4484 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  2  1  0
 23  8  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061312272D          

 28 30  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
    1.4289    5.7750    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
    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
    5.7158   10.7250    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
    5.0013   11.1375    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    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
    4.2868    9.9000    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
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    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
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    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
    5.0013    9.4875    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
    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  6  1  0  0  0  0
 10  7  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 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041190

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2

> <INCHI_KEY>
WOGBNISMMIOPAZ-UHFFFAOYSA-N

> <FORMULA>
C18H26O10

> <MOLECULAR_WEIGHT>
402.393

> <EXACT_MASS>
402.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57968989435393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.7054403006666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461920724591717

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928050897631087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
91.738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041190
     RDKit          3D
Benzyl beta-primeveroside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.8116    0.4233   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -0.8614   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.1499   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.3678   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.4661   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.3335   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.3239   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.7112   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    0.0885   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.5109    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.1087    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -0.7981    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.2326    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.1571    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -2.5574    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -2.0670    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1602   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.7302   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.9798    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    2.2353    2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    2.7720    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.9981    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.9380    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.7119    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.0240    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    1.2523    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015   -0.9573    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.6339    1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5055    0.5442   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -1.5671   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -2.2329   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -0.9083   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -1.5044   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.7732    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.0947   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.0480   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.0171    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.3652    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6951    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.5389    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.2756    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501   -2.3801   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -0.7446   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.0087   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.4363    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    3.1651    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.9373   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.7387   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.4775   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.7509    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.1049    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.6138   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.9942    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.3411    2.4484 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  2  1  0
 23  8  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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       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       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  18.480   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      10.669  20.020   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       9.336  20.790   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       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  18.480   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  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   28  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    9   25                                                       
CONECT    7   10   26                                                       
CONECT    8   11   27                                                       
CONECT    9    4    5    6                                                  
CONECT   10    7   12   19                                                  
CONECT   11    8   13   28                                                  
CONECT   12   10   15   20                                                  
CONECT   13   11   14   21                                                  
CONECT   14   13   16   22                                                  
CONECT   15   12   17   23                                                  
CONECT   16   14   18   24                                                  
CONECT   17   15   26   27                                                  
CONECT   18   16   25   28                                                  
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    6   18                                                       
CONECT   26    7   17                                                       
CONECT   27    8   17                                                       
CONECT   28   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041190
HETATM    1  O1  UNL     1      -6.812   0.423  -0.813  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.278  -0.861  -0.651  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.332  -1.150  -1.783  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.199  -0.368  -1.767  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.465  -0.466  -0.605  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.354   0.333  -0.709  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.164  -0.324  -0.516  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.041   0.711  -0.667  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.133   0.089  -0.480  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.981   0.511   0.496  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.265   0.109   0.143  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.714  -0.798   1.094  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.082  -1.233   0.730  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.737  -2.157   1.536  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.010  -2.557   1.192  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.656  -2.067   0.069  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.989  -1.160  -0.704  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.711  -0.730  -0.397  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.032   1.980   0.750  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.891   2.235   2.118  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.976   2.772   0.038  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.751   3.998   0.624  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.310   1.938   0.139  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.523   1.712   1.480  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.341   0.024   0.542  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.926   1.252   0.158  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.501  -0.957   0.661  1.00  0.00           C  
HETATM   28  O10 UNL     1      -6.303  -0.634   1.747  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.506   0.544  -0.116  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.108  -1.567  -0.696  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.128  -2.233  -1.819  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.877  -0.908  -2.733  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.144  -1.504  -0.380  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.083  -0.773   0.476  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.033  -1.095  -1.326  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.073   1.048  -1.748  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.710  -0.017   1.430  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.756  -0.365   2.114  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.055  -1.695   1.132  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.242  -2.539   2.406  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.528  -3.276   1.812  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.650  -2.380  -0.199  1.00  0.00           H  
HETATM   43  H15 UNL     1       7.461  -0.745  -1.604  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.179  -0.009  -1.012  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.019   2.436   0.466  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.088   3.165   2.360  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.249   2.937  -1.039  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.865   4.739  -0.036  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.157   2.477  -0.341  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.544   0.751   1.710  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.799   0.105   1.489  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.444   1.614  -0.626  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.111  -1.994   0.716  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.172  -1.341   2.448  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   27   30
CONECT    3    4   31   32
CONECT    4    5
CONECT    5    6   25   33
CONECT    6    7
CONECT    7    8   34   35
CONECT    8    9   23   36
CONECT    9   10
CONECT   10   11   19   37
CONECT   11   12
CONECT   12   13   38   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
END

HMDB0041190
     RDKit          3D
Benzyl beta-primeveroside
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.8116    0.4233   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777   -0.8614   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.1499   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.3678   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.4661   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.3335   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.3239   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.7112   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    0.0885   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.5109    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.1087    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -0.7981    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.2326    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.1571    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -2.5574    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -2.0670    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1602   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.7302   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.9798    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    2.2353    2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    2.7720    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.9981    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.9380    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.7119    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.0240    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    1.2523    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015   -0.9573    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.6339    1.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5055    0.5442   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -1.5671   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -2.2329   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -0.9083   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -1.5044   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.7732    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.0947   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.0480   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.0171    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.3652    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6951    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.5389    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.2756    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501   -2.3801   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -0.7446   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.0087   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    2.4363    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    3.1651    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.9373   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.7387   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.4775   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.7509    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.1049    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    1.6138   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.9942    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -1.3411    2.4484 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  2  1  0
 23  8  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzyl b-primeveroside	Generator
Benzyl β-primeveroside	Generator
Baxgp	HMDB
Benzyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside	HMDB
Benzyl alcohol beta-D-xylopyranosyl (1->6)-beta-D-glucopyranoside	HMDB
Benzyl alcohol xylopyranosyl-(1-6)-glucopyranoside	HMDB

Chemical Formula

C₁₈H₂₆O₁₀

Average Molecular Weight

402.393

Monoisotopic Molecular Weight

402.152597052

IUPAC Name

2-(benzyloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-(benzyloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

130622-31-0

SMILES

OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2

InChI Key

WOGBNISMMIOPAZ-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

O-glycosyl compound
Disaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
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: HMDB0041190)
Cytoplasm (HMDB: HMDB0041190)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041190)

Source

Exogenous

Food

Food (HMDB: HMDB0041190)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0041190)

Not Available

Nutrient (HMDB: HMDB0041190)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	47040 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	23.2 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.74 m³·mol⁻¹	ChemAxon
Polarizability	40.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	189.965	31661259
DarkChem	[M-H]-	181.376	31661259
DeepCCS	[M+H]+	185.937	30932474
DeepCCS	[M-H]-	183.579	30932474
DeepCCS	[M-2H]-	217.966	30932474
DeepCCS	[M+Na]+	193.762	30932474
AllCCS	[M+H]+	195.0	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyl beta-primeveroside	OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3778.1	Standard polar	33892256
Benzyl beta-primeveroside	OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3643.9	Standard non polar	33892256
Benzyl beta-primeveroside	OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3465.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyl beta-primeveroside,1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3374.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TMS,isomer #2	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3370.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C1O	3349.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O	3386.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3343.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O	3321.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3265.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #10	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3285.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O	3225.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #12	C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3229.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #13	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O	3246.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O	3261.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C	3245.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3263.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3283.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3250.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3262.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O	3228.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #7	C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	3258.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #8	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3278.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TMS,isomer #9	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3291.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3227.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3257.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3184.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3193.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #13	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3212.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3225.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #15	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3233.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #16	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3272.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3182.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #18	C[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3219.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C1O	3174.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3230.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O	3212.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3232.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3225.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3219.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3200.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3189.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3233.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3224.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #1	C[Si](C)(C)OC1COC(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	3236.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3241.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3176.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3153.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #13	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3172.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #14	C[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)OCC(O)C1O	3242.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3145.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #2	C[Si](C)(C)OC1COC(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	3183.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3145.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3216.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3171.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3237.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3179.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3136.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3177.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #1	C[Si](C)(C)OC1COC(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	3208.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #2	C[Si](C)(C)OC1COC(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)C	3157.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #3	C[Si](C)(C)OC1COC(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)C	3160.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3201.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3155.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,5TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3151.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,6TMS,isomer #1	C[Si](C)(C)OC1COC(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)C	3196.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3613.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3624.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C1O	3593.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O	3630.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3606.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O	3575.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3749.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3758.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3701.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3722.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3728.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C(O)C1O	3738.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3722.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3736.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3764.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3736.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3735.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3717.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	3728.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3752.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3764.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(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	3876.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(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)C	3882.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3846.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3851.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3833.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #14	CC(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)OCC(O)C1O	3838.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(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)C1O	3845.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(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)C	3902.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3839.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #18	CC(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)OCC(O)C1O	3833.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCC2=CC=CC=C2)C1O	3841.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	3888.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(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	3849.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	3861.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3844.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(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	3868.9	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	3862.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3845.1	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	3876.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3859.8	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	4046.5	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(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)C1O[Si](C)(C)C(C)(C)C	4025.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(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)C1O	4031.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	4013.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(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)C1O	4023.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #14	CC(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)OCC(O)C1O	4010.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4009.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	4036.3	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(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)C	4011.7	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	4067.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(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)C1O[Si](C)(C)C(C)(C)C	4030.6	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(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)C1O[Si](C)(C)C(C)(C)C	3998.4	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(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)C1O	4036.0	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(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)C	4002.2	Semi standard non polar	33892256
Benzyl beta-primeveroside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(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)C1O[Si](C)(C)C(C)(C)C	4020.6	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 - Benzyl beta-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-5589000000-4b369b35a069a7a0b549	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl beta-primeveroside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4410129000-972c2ab46f11f47d55bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl beta-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl beta-primeveroside 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 - Benzyl beta-primeveroside 10V, Negative-QTOF	splash10-0ue9-2953700000-6094e8fdda372742078a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 20V, Negative-QTOF	splash10-001i-2921000000-e407ab14d8ca3c5fca7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 40V, Negative-QTOF	splash10-052f-9510000000-2804d7f3a2c7f6d50a5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 10V, Negative-QTOF	splash10-0w29-2129600000-af671a00b972fc680a0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 20V, Negative-QTOF	splash10-0cfu-7359000000-9465823d533ed5b84a87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 40V, Negative-QTOF	splash10-0006-9501000000-bba24ac2ddb83e41148a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 10V, Positive-QTOF	splash10-0f76-9336500000-cdbdc490e41ac4bf8976	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 20V, Positive-QTOF	splash10-0006-9630000000-b4e75441015f6a6619b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 40V, Positive-QTOF	splash10-0006-9400000000-fe9f8a366788677da92a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 10V, Positive-QTOF	splash10-0f6x-9554600000-262e4d5b801b6d44cdcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 20V, Positive-QTOF	splash10-0006-9221000000-550314fc9a22bbf3c8ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl beta-primeveroside 40V, Positive-QTOF	splash10-0006-9300000000-4df2cb2a08b1b4551d75	2021-09-22	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

FDB021087

KNApSAcK ID

C00032760

Chemspider ID

22369990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14730864

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890311

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 Benzyl beta-primeveroside (HMDB0041190)

MOL for HMDB0041190 (Benzyl beta-primeveroside)

3D MOL for HMDB0041190 (Benzyl beta-primeveroside)

3D SDF for HMDB0041190 (Benzyl beta-primeveroside)

3D-SDF for HMDB0041190 (Benzyl beta-primeveroside)

PDB for HMDB0041190 (Benzyl beta-primeveroside)

3D PDB for HMDB0041190 (Benzyl beta-primeveroside)

SMILES for HMDB0041190 (Benzyl beta-primeveroside)

INCHI for HMDB0041190 (Benzyl beta-primeveroside)

Structure for HMDB0041190 (Benzyl beta-primeveroside)

3D Structure for HMDB0041190 (Benzyl beta-primeveroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra