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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:45 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041274

Secondary Accession Numbers

HMDB41274

Metabolite Identification

Common Name

Phenylethyl primeveroside

Description

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

Structure

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


  Mrv0541 05061312322D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   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
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  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 17  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0041274
     RDKit          3D
Phenylethyl primeveroside
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.9453   -2.2433    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -1.2780    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -1.7749   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.6299   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.2373    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.6975    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    0.1539    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.1846    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.6716    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.2699    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4624   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.0759   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.9395    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -1.4370    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -2.5928   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.0444   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -2.2886    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.1077    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777   -0.6777    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.6548   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    3.4582   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    2.6070   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.8697   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.5818   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.5186   -2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.2720    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.2608    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.0402    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.1037   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -2.1114    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -1.1070   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.3737   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -2.3804    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -1.1633    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.7870   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.0470    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0732    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3549    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.7171   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.6782   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.4067    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.8359    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -3.1791   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -3.9667   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.6284    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677   -0.5452    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    0.2566    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    3.1347    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.9050    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.4303   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.9402   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    2.0129   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.1311   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    1.3711    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.6819    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616    0.0400    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.9070   -0.9853 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 24  8  1  0
 19 14  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 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
M  END


  Mrv0541 05061312322D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   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
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  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 17  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041274

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2

> <INCHI_KEY>
ZRGXCWYRIBRSQA-UHFFFAOYSA-N

> <FORMULA>
C19H28O10

> <MOLECULAR_WEIGHT>
416.4196

> <EXACT_MASS>
416.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14966629502926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.4167790956666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462141814662697

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928299545286777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
96.493

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041274
     RDKit          3D
Phenylethyl primeveroside
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.9453   -2.2433    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -1.2780    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -1.7749   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.6299   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.2373    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.6975    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    0.1539    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.1846    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.6716    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.2699    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4624   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.0759   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.9395    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -1.4370    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -2.5928   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.0444   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -2.2886    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.1077    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777   -0.6777    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.6548   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    3.4582   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    2.6070   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.8697   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.5818   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.5186   -2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.2720    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.2608    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.0402    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.1037   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -2.1114    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -1.1070   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.3737   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -2.3804    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -1.1633    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.7870   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.0470    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0732    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3549    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.7171   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.6782   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.4067    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.8359    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -3.1791   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -3.9667   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.6284    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677   -0.5452    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    0.2566    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    3.1347    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.9050    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.4303   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.9402   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    2.0129   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.1311   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    1.3711    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.6819    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616    0.0400    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.9070   -0.9853 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 24  8  1  0
 19 14  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 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
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  24.640   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  23.100   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      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   26                                                       
CONECT    8   11   27                                                       
CONECT    9   12   28                                                       
CONECT   10    4    5    6                                                  
CONECT   11    8   13   20                                                  
CONECT   12    9   14   29                                                  
CONECT   13   11   16   21                                                  
CONECT   14   12   15   22                                                  
CONECT   15   14   17   23                                                  
CONECT   16   13   18   24                                                  
CONECT   17   15   19   25                                                  
CONECT   18   16   27   28                                                  
CONECT   19   17   26   29                                                  
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    7   19                                                       
CONECT   27    8   18                                                       
CONECT   28    9   18                                                       
CONECT   29   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041274
HETATM    1  O1  UNL     1       6.945  -2.243   0.864  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.374  -1.278   0.036  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.101  -1.775  -0.608  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.343  -0.630  -0.944  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.735  -0.237   0.270  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.743   0.698   0.059  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.528   0.154   0.465  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.416   1.185   0.235  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.782   0.672   0.626  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.892   1.270   0.046  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.324   0.462  -0.975  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.575  -0.076  -0.803  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.717  -0.940   0.416  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.131  -1.437   0.444  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.531  -2.593  -0.149  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.833  -3.044  -0.120  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.776  -2.289   0.542  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.387  -1.108   1.152  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.078  -0.678   1.109  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.520   2.655  -0.373  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.624   3.458  -0.643  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.560   2.607  -1.547  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.074   3.870  -1.576  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.495   1.582  -1.212  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.384   0.519  -2.086  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.794   0.272   1.219  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.568  -0.261   2.504  1.00  0.00           O  
HETATM   28  C19 UNL     1       6.185   0.040   0.740  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.642   1.104  -0.064  1.00  0.00           O  
HETATM   30  H1  UNL     1       7.930  -2.111   0.894  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.103  -1.107  -0.800  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.337  -2.374  -1.490  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.558  -2.380   0.147  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.308  -1.163   0.702  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.290  -0.787  -0.060  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.599  -0.047   1.541  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.723   2.073   0.838  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.656   1.355   0.869  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.789  -0.717  -1.685  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.386   0.678  -0.771  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.555  -0.407   1.367  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.071  -1.836   0.307  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.774  -3.179  -0.669  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.081  -3.967  -0.610  1.00  0.00           H  
HETATM   45  H16 UNL     1      -8.814  -2.628   0.577  1.00  0.00           H  
HETATM   46  H17 UNL     1      -8.168  -0.545   1.663  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.790   0.257   1.596  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.980   3.135   0.469  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.909   3.905   0.181  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.062   2.430  -2.502  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.700   3.940  -0.805  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.523   2.013  -1.366  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.101  -0.131  -2.030  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.641   1.371   1.318  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.385  -0.682   2.863  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.862   0.040   1.628  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.377   0.907  -0.985  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3   28   31
CONECT    3    4   32   33
CONECT    4    5
CONECT    5    6   26   34
CONECT    6    7
CONECT    7    8   35   36
CONECT    8    9   24   37
CONECT    9   10
CONECT   10   11   20   38
CONECT   11   12
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   19
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29   56
CONECT   29   57
END

HMDB0041274
     RDKit          3D
Phenylethyl primeveroside
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.9453   -2.2433    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -1.2780    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -1.7749   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.6299   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.2373    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.6975    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    0.1539    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.1846    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.6716    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.2699    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4624   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.0759   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.9395    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -1.4370    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -2.5928   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.0444   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -2.2886    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.1077    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777   -0.6777    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.6548   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    3.4582   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    2.6070   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.8697   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.5818   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.5186   -2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.2720    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -0.2608    2.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.0402    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.1037   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -2.1114    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -1.1070   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.3737   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -2.3804    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -1.1633    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.7870   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.0470    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.0732    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3549    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.7171   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.6782   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.4067    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.8359    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -3.1791   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807   -3.9667   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -2.6284    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677   -0.5452    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    0.2566    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    3.1347    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    3.9050    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.4303   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.9402   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    2.0129   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.1311   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    1.3711    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.6819    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616    0.0400    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.9070   -0.9853 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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 24  8  1  0
 19 14  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Phenylethyl beta-primeveroside	HMDB
Paxgp	HMDB
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside	HMDB

Chemical Formula

C₁₉H₂₈O₁₀

Average Molecular Weight

416.4196

Monoisotopic Molecular Weight

416.168247116

IUPAC Name

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

Traditional Name

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

CAS Registry Number

129932-48-5

SMILES

OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2

InChI Key

ZRGXCWYRIBRSQA-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: HMDB0041274)
Cytoplasm (HMDB: HMDB0041274)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041274)

Source

Exogenous

Food

Food (HMDB: HMDB0041274)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041274)

Not Available

Nutrient (HMDB: HMDB0041274)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	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	7	ChemAxon
Refractivity	96.49 m³·mol⁻¹	ChemAxon
Polarizability	42.15 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]+	196.717	31661259
DarkChem	[M-H]-	187.841	31661259
DeepCCS	[M+H]+	189.528	30932474
DeepCCS	[M-H]-	187.021	30932474
DeepCCS	[M-2H]-	221.587	30932474
DeepCCS	[M+Na]+	197.405	30932474
AllCCS	[M+H]+	198.5	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylethyl primeveroside	OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3552.3	Standard polar	33892256
Phenylethyl primeveroside	OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3701.9	Standard non polar	33892256
Phenylethyl primeveroside	OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3577.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylethyl primeveroside,1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3469.0	Semi standard non polar	33892256
Phenylethyl primeveroside,1TMS,isomer #2	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3460.7	Semi standard non polar	33892256
Phenylethyl primeveroside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C1O	3435.8	Semi standard non polar	33892256
Phenylethyl primeveroside,1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O	3477.8	Semi standard non polar	33892256
Phenylethyl primeveroside,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3442.1	Semi standard non polar	33892256
Phenylethyl primeveroside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O	3413.9	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3360.7	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #10	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3362.0	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O	3294.4	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #12	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3314.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #13	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O	3330.5	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O	3356.7	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C	3324.8	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3341.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3373.7	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3340.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3346.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O	3310.0	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #7	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	3346.1	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #8	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3360.4	Semi standard non polar	33892256
Phenylethyl primeveroside,2TMS,isomer #9	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3366.3	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3295.0	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3322.7	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3240.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3245.0	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #13	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3271.3	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3285.4	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #15	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3294.4	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #16	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3331.7	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3236.6	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #18	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3277.8	Semi standard non polar	33892256
Phenylethyl 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(OCCC2=CC=CC=C2)C1O	3232.7	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3300.0	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O	3275.0	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3301.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3285.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3253.1	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3242.4	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3302.3	Semi standard non polar	33892256
Phenylethyl primeveroside,3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3288.5	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3293.9	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3287.1	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3236.6	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3216.4	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #13	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3235.5	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3281.7	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3205.1	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3248.3	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3212.5	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3280.0	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3238.2	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3281.1	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3238.3	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3198.7	Semi standard non polar	33892256
Phenylethyl primeveroside,4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3235.0	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3277.2	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3228.4	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3231.2	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3266.2	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3218.4	Semi standard non polar	33892256
Phenylethyl primeveroside,5TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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	3225.4	Semi standard non polar	33892256
Phenylethyl primeveroside,6TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3281.4	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3700.1	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3708.5	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C1O	3671.4	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O	3714.6	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3690.9	Semi standard non polar	33892256
Phenylethyl primeveroside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O	3658.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3805.8	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3798.6	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3735.4	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3757.3	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3765.0	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=CC=CC=C2)C(O)C1O	3799.3	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3773.3	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3777.2	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3821.9	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3793.0	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3788.0	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3753.1	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	3784.4	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3799.7	Semi standard non polar	33892256
Phenylethyl primeveroside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3806.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3924.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3930.9	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3890.6	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3888.5	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OCCC2=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	3876.6	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=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	3886.0	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3884.4	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3949.2	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3882.7	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=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	3879.8	Semi standard non polar	33892256
Phenylethyl 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(OCCC2=CC=CC=C2)C1O	3882.8	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3928.6	Semi standard non polar	33892256
Phenylethyl 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(OCCC2=CC=CC=C2)C(O)C1O	3898.7	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3901.8	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3884.5	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3914.8	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3902.4	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3887.1	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3921.9	Semi standard non polar	33892256
Phenylethyl primeveroside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	3902.3	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4094.0	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4071.9	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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	4083.0	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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	4065.2	Semi standard non polar	33892256
Phenylethyl 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(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4074.0	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=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	4054.5	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=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	4062.5	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4087.2	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4063.3	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4113.6	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4082.3	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4039.6	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4087.0	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4058.2	Semi standard non polar	33892256
Phenylethyl primeveroside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=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	4071.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethyl primeveroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-4579000000-6ca39b787c72a8c4768a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethyl primeveroside GC-MS (3 TMS) - 70eV, Positive	splash10-014l-5560149000-c2292bcc0144b178339d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethyl 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 - Phenylethyl primeveroside 10V, Positive-QTOF	splash10-014j-0859600000-87e09bec71ef3960d818	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOF	splash10-0ab9-0920000000-0581f0784663961ec0c7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOF	splash10-0ab9-3911000000-85fb6cc53090c2977ac5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Positive-QTOF	splash10-014j-0859600000-87e09bec71ef3960d818	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOF	splash10-0ab9-0920000000-0581f0784663961ec0c7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOF	splash10-0ab9-3911000000-85fb6cc53090c2977ac5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOF	splash10-015a-3953500000-cd05fc9331882b7cbf56	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOF	splash10-007n-2921000000-2b17cfee64785f17dd92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOF	splash10-0006-9510000000-f0c96e9ef7464e93162a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOF	splash10-015a-3953500000-cd05fc9331882b7cbf56	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOF	splash10-007n-2921000000-2b17cfee64785f17dd92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOF	splash10-0006-9510000000-f0c96e9ef7464e93162a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Positive-QTOF	splash10-05tb-0921100000-e276da98ec9822137e43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Positive-QTOF	splash10-0a4i-1922000000-febcfcb3213e2e2c7497	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Positive-QTOF	splash10-0a4i-4900000000-b0e2129d44f01b065727	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 10V, Negative-QTOF	splash10-016r-0139500000-f9c56d9aee28da45020d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 20V, Negative-QTOF	splash10-0a7l-7349000000-b91ee1b6f0bb5b5cb34c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethyl primeveroside 40V, Negative-QTOF	splash10-0006-9501000000-f84b03c603526293c000	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB021186

KNApSAcK ID

C00057008

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704521

PDB ID

Not Available

ChEBI ID

167926

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Phenylethyl primeveroside (HMDB0041274)

MOL for HMDB0041274 (Phenylethyl primeveroside)

3D MOL for HMDB0041274 (Phenylethyl primeveroside)

3D SDF for HMDB0041274 (Phenylethyl primeveroside)

3D-SDF for HMDB0041274 (Phenylethyl primeveroside)

PDB for HMDB0041274 (Phenylethyl primeveroside)

3D PDB for HMDB0041274 (Phenylethyl primeveroside)

SMILES for HMDB0041274 (Phenylethyl primeveroside)

INCHI for HMDB0041274 (Phenylethyl primeveroside)

Structure for HMDB0041274 (Phenylethyl primeveroside)

3D Structure for HMDB0041274 (Phenylethyl primeveroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra