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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:50 UTC

Update Date

2022-03-07 02:53:24 UTC

HMDB ID

HMDB0032622

Secondary Accession Numbers

HMDB32622

Metabolite Identification

Common Name

Phenethyl rutinoside

Description

Phenethyl rutinoside 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. Phenethyl rutinoside has been detected, but not quantified in, citrus and pomegranates (Punica granatum). This could make phenethyl rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl rutinoside.

Structure

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


  Mrv0541 05061306362D          

 30 32  0  0  0  0            999 V2000
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    9.4875    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
    2.8579    4.9500    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
    0.0000   12.3750    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
   -0.7145   11.9625    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
    1.4289    7.4250    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
    0.0000   13.2000    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
   -1.4289   12.3750    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
    0.0000    9.9000    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
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  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 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0032622
     RDKit          3D
Phenethyl rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5119   -1.8230    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.3960    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2204   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.9327    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.9654   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.0455    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1094    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.1324    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.5346    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.2380   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.3295   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.5512   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    0.0444   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106   -0.1255   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.4454   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    1.2106   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    1.4044    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.8110    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0001    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -2.8173    1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.4253    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -2.8431   -0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.4281    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.2327   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.0992   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    3.3108    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    1.9869    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062    2.8900   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.6055    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.3981   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.4600    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -2.1202   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.9417    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.2150    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.9798    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.1987   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    1.9600    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.0157    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.2370    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.5868   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2582    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7512    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -1.4909   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -0.7166   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.2847   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115    1.6741   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    2.0077    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.9941    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.0935    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -3.0696    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -3.3958    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.1241   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.9231    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.6569   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.0494   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    3.3605    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580    2.2064    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.7883    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    0.5368    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -0.5724   -1.3572 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
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061306362D          

 30 32  0  0  0  0            999 V2000
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    9.4875    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
    2.8579    4.9500    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
    0.0000   12.3750    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
   -0.7145   11.9625    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
    1.4289    7.4250    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
    0.0000   13.2000    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
   -1.4289   12.3750    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
    0.0000    9.9000    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
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  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 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3

> <INCHI_KEY>
OKUGUNDXBGUFPA-UHFFFAOYSA-N

> <FORMULA>
C20H30O10

> <MOLECULAR_WEIGHT>
430.4462

> <EXACT_MASS>
430.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.751645796414024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.0002040710000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444506439194608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91762416800129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
100.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032622
     RDKit          3D
Phenethyl rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5119   -1.8230    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.3960    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2204   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.9327    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.9654   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.0455    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1094    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.1324    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.5346    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.2380   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.3295   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.5512   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    0.0444   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106   -0.1255   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.4454   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    1.2106   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    1.4044    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.8110    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0001    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -2.8173    1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.4253    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -2.8431   -0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.4281    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.2327   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.0992   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    3.3108    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    1.9869    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062    2.8900   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.6055    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.3981   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.4600    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -2.1202   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.9417    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.2150    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.9798    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.1987   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    1.9600    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.0157    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.2370    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.5868   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2582    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7512    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -1.4909   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -0.7166   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.2847   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115    1.6741   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    2.0077    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.9941    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.0935    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -3.0696    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -3.3958    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.1241   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.9231    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.6569   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.0494   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    3.3605    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580    2.2064    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.7883    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    0.5368    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -0.5724   -1.3572 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
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
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  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   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       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   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       0.000  23.100   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      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  13.090   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  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  24.640   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      -2.667  23.100   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      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  13.090   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       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   11                                                       
CONECT    8    7   27                                                       
CONECT    9   12   28                                                       
CONECT   10    1   13   29                                                  
CONECT   11    5    6    7                                                  
CONECT   12    9   14   30                                                  
CONECT   13   10   15   21                                                  
CONECT   14   12   16   22                                                  
CONECT   15   13   17   23                                                  
CONECT   16   14   18   24                                                  
CONECT   17   15   20   25                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   27   30                                                  
CONECT   20   17   28   29                                                  
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27    8   19                                                       
CONECT   28    9   20                                                       
CONECT   29   10   20                                                       
CONECT   30   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0032622
HETATM    1  C1  UNL     1      -5.512  -1.823   0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.043  -0.396   0.629  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.911  -0.220  -0.154  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.204   0.933   0.189  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.055   0.965  -0.555  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.874   1.045   0.126  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.596  -0.109   1.066  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.614   0.132   1.659  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.704  -0.535   1.135  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.982  -0.238  -0.161  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.199   0.330  -0.443  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.337  -0.551  -0.073  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.660   0.044  -0.379  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.311  -0.126  -1.571  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.536   0.445  -1.816  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.135   1.211  -0.843  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.508   1.404   0.372  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.270   0.811   0.583  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.461  -2.000   1.396  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.530  -2.817   1.168  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.283  -2.425   0.539  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.736  -2.843  -0.736  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.806  -1.428   0.454  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.089  -1.233  -0.920  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.108   2.099  -0.240  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.559   3.311   0.107  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.471   1.987   0.382  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.306   2.890  -0.295  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.071   0.606   0.144  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.242   0.398  -1.221  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.880  -2.460   1.107  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.256  -2.120  -0.601  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.588  -1.942   0.664  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.769  -0.215   1.689  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.016   0.980   1.266  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.063   1.199  -0.615  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.939   1.960   0.786  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.356   0.016   1.898  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.562  -0.237   1.771  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.181   0.587  -1.532  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.286   1.258   0.161  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.325  -0.751   1.011  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.264  -1.491  -0.673  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.861  -0.717  -2.338  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.010   0.285  -2.766  1.00  0.00           H  
HETATM   46  H16 UNL     1       9.111   1.674  -1.019  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.992   2.008   1.124  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.823   0.994   1.551  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.142  -2.094   2.455  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.599  -3.070   0.216  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.063  -3.396   1.011  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.131  -2.124  -1.248  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.750  -1.923   0.836  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.450  -0.657  -1.364  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.221   2.049  -1.334  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.208   3.360   1.014  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.458   2.206   1.459  1.00  0.00           H  
HETATM   58  H28 UNL     1      -7.235   2.788   0.001  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.018   0.537   0.710  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.436  -0.572  -1.357  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   29   34
CONECT    3    4
CONECT    4    5   25   35
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   23   38
CONECT    8    9
CONECT    9   10   19   39
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
END

HMDB0032622
     RDKit          3D
Phenethyl rutinoside
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5119   -1.8230    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.3960    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2204   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.9327    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.9654   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.0455    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1094    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.1324    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.5346    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.2380   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.3295   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.5512   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601    0.0444   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106   -0.1255   -1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.4454   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    1.2106   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085    1.4044    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.8110    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0001    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -2.8173    1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.4253    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -2.8431   -0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.4281    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.2327   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.0992   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    3.3108    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    1.9869    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062    2.8900   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.6055    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.3981   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.4600    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -2.1202   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.9417    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.2150    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.9798    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.1987   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    1.9600    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.0157    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.2370    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.5868   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2582    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7512    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -1.4909   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -0.7166   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.2847   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1115    1.6741   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    2.0077    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    0.9941    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.0935    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -3.0696    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -3.3958    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -2.1241   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.9231    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.6569   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.0494   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    3.3605    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580    2.2064    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352    2.7883    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    0.5368    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359   -0.5724   -1.3572 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
  9 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 23  7  1  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Hexadecanediol	HMDB
1,2-Hexadecanediol (8ci)(9ci)	HMDB
Cetyl glycol	HMDB

Chemical Formula

C₂₀H₃₀O₁₀

Average Molecular Weight

430.4462

Monoisotopic Molecular Weight

430.18389718

IUPAC Name

2-methyl-6-{[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

Traditional Name

2-methyl-6-{[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

88510-08-1

SMILES

CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3

InChI Key

OKUGUNDXBGUFPA-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: HMDB0032622)
Cytoplasm (HMDB: HMDB0032622)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032622)

Source

Endogenous

Endogenous (HMDB: HMDB0032622)

Plant

Plant (HMDB: HMDB0032622)

Exogenous

Food

Food (HMDB: HMDB0032622)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

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 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	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	100.91 m³·mol⁻¹	ChemAxon
Polarizability	43.75 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]+	198.922	31661259
DarkChem	[M-H]-	191.185	31661259
DeepCCS	[M+H]+	192.04	30932474
DeepCCS	[M-H]-	189.682	30932474
DeepCCS	[M-2H]-	223.952	30932474
DeepCCS	[M+Na]+	199.61	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl rutinoside	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	4222.7	Standard polar	33892256
Phenethyl rutinoside	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	3733.5	Standard non polar	33892256
Phenethyl rutinoside	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	3643.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl rutinoside,1TMS,isomer #1	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3447.8	Semi standard non polar	33892256
Phenethyl rutinoside,1TMS,isomer #2	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3420.1	Semi standard non polar	33892256
Phenethyl rutinoside,1TMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3461.9	Semi standard non polar	33892256
Phenethyl rutinoside,1TMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3427.3	Semi standard non polar	33892256
Phenethyl rutinoside,1TMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3404.1	Semi standard non polar	33892256
Phenethyl rutinoside,1TMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3455.9	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #1	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3370.5	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #10	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3370.3	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #11	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3349.6	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #12	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3384.2	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #13	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3362.7	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #14	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3340.6	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #15	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3340.0	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #2	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3368.6	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3362.4	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3332.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3372.4	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3363.5	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #7	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3327.0	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #8	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3312.1	Semi standard non polar	33892256
Phenethyl rutinoside,2TMS,isomer #9	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3351.2	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #1	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3342.8	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #10	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3285.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #11	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3278.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #12	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3252.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #13	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3306.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #14	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3255.0	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #15	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3253.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #16	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3245.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #17	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3304.9	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #18	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3301.7	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #19	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3291.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #2	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3288.3	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #20	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3306.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3258.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3313.2	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3306.2	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3270.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #7	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3325.3	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #8	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3297.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TMS,isomer #9	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3296.6	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #1	CC1OC(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)C(O)C1O	3282.8	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #10	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3262.5	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #11	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3205.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #12	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3219.0	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #13	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3208.3	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #14	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3216.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #15	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3266.4	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #2	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3250.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3317.1	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3217.4	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3230.6	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3220.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #7	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3242.7	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #8	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3256.3	Semi standard non polar	33892256
Phenethyl rutinoside,4TMS,isomer #9	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.3	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #1	CC1OC(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)C(O[Si](C)(C)C)C1O	3238.2	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #2	CC1OC(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)C(O)C1O[Si](C)(C)C	3238.6	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3232.6	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.8	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3239.0	Semi standard non polar	33892256
Phenethyl rutinoside,5TMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3189.9	Semi standard non polar	33892256
Phenethyl rutinoside,6TMS,isomer #1	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3238.6	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #1	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3694.5	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #2	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3654.1	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #3	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3702.8	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3680.6	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3647.7	Semi standard non polar	33892256
Phenethyl rutinoside,1TBDMS,isomer #6	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3692.1	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #1	CC1OC(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)C(O)C1O	3800.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #10	CC1OC(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)C(O)C1O	3788.4	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #11	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3770.4	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #12	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3817.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #13	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3780.0	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #14	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3764.7	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #15	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3768.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #2	CC1OC(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)C(O)C1O	3795.5	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #3	CC1OC(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)C(O)C1O	3771.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #4	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3751.4	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #5	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3800.7	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #6	CC1OC(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)C(O)C1O	3792.8	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #7	CC1OC(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)C(O)C1O	3742.5	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #8	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3734.9	Semi standard non polar	33892256
Phenethyl rutinoside,2TBDMS,isomer #9	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3775.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #1	CC1OC(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)C(O)C1O	3947.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #10	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3860.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #11	CC1OC(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)C(O)C1O	3858.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #12	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3877.9	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #13	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3902.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #14	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3874.8	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #15	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3865.9	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #16	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3873.7	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #17	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3884.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #18	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3874.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #19	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3880.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #2	CC1OC(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)C(O)C1O	3868.1	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #20	CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3884.6	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #3	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3887.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #4	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3909.9	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #5	CC1OC(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)C(O)C1O	3869.4	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #6	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3887.9	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #7	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3912.5	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #8	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3862.7	Semi standard non polar	33892256
Phenethyl rutinoside,3TBDMS,isomer #9	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3854.0	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #1	CC1OC(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[Si](C)(C)C(C)(C)C)C(O)C1O	4040.6	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #10	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4010.6	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #11	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	4042.5	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #12	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4038.5	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #13	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4060.8	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #14	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4042.3	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #15	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4030.5	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #2	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	4082.8	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #3	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4096.4	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #4	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	4046.0	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #5	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4041.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #6	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4068.8	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #7	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	4049.4	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #8	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4040.2	Semi standard non polar	33892256
Phenethyl rutinoside,4TBDMS,isomer #9	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4069.8	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 - Phenethyl rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-7494500000-6fa2d67b3e6d39d397b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl rutinoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-9400026000-d9edd7793c620457fb56	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl rutinoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl rutinoside 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 - Phenethyl rutinoside 10V, Positive-QTOF	splash10-06si-0521900000-28fc8a7b5d078f196d59	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 20V, Positive-QTOF	splash10-0ab9-0920000000-df55b01a78cd1dcce2c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 40V, Positive-QTOF	splash10-0a4i-3911000000-7e6e3b40264fc03ebe9d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 10V, Negative-QTOF	splash10-01t9-6943800000-d8f8b2d46ec1997a41a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 20V, Negative-QTOF	splash10-08fs-4923100000-63c8800b6e135f3336b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 40V, Negative-QTOF	splash10-05fu-9620000000-4fedb0eb089840d44363	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 10V, Positive-QTOF	splash10-0ab9-0920200000-12ad5b1aa7a93d01a8eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 20V, Positive-QTOF	splash10-0aor-1921000000-317340dca351b12f8752	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 40V, Positive-QTOF	splash10-0a4i-6910000000-4e56d46f664b362a16c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 10V, Negative-QTOF	splash10-004i-0216900000-f4a36da746e261e12a24	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 20V, Negative-QTOF	splash10-006x-9457100000-67df58a256f6e72dd30e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl rutinoside 40V, Negative-QTOF	splash10-052f-9401000000-bf905a6667148bac695f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB010565

KNApSAcK ID

C00057628

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

14312558

PDB ID

Not Available

ChEBI ID

167920

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 Phenethyl rutinoside (HMDB0032622)

MOL for HMDB0032622 (Phenethyl rutinoside)

3D MOL for HMDB0032622 (Phenethyl rutinoside)

3D SDF for HMDB0032622 (Phenethyl rutinoside)

3D-SDF for HMDB0032622 (Phenethyl rutinoside)

PDB for HMDB0032622 (Phenethyl rutinoside)

3D PDB for HMDB0032622 (Phenethyl rutinoside)

SMILES for HMDB0032622 (Phenethyl rutinoside)

INCHI for HMDB0032622 (Phenethyl rutinoside)

Structure for HMDB0032622 (Phenethyl rutinoside)

3D Structure for HMDB0032622 (Phenethyl rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra