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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:11 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032839

Secondary Accession Numbers

HMDB32839

Metabolite Identification

Common Name

Citronellyl beta-sophoroside

Description

Citronellyl beta-sophoroside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Citronellyl beta-sophoroside.

Structure

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


  Mrv0541 05061306442D          

 33 34  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  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 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0032839
     RDKit          3D
Citronellyl beta-sophoroside
 73 74  0  0  0  0  0  0  0  0999 V2000
    8.0106    0.6377   -2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.3965   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -1.8292   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.0639   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -1.0899   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -0.9670   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3967   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4377   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.3459    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    1.5960    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.5594    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.5917    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2766    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.0438    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.0588    4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.4267    5.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.1510    3.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1804    5.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.1423    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.2515    3.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.1407    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4538    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.2342   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8013   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.3013   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    0.0726   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.9932   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.8426   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.7206    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.1866   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -0.3864    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    1.4159   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    2.5083   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    1.0496   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209    0.1835   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.4826   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4212    0.9785   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -1.1003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.1233   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7349   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.0080    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.2180   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    1.0584   -2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.8512   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.5914   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.2712    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.5537    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.4857    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.7357   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.0035    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -1.6257    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.7878    4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.6225    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.8034    5.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -0.7460    3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.7737    5.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.2735    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.7862    4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    2.1896    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.2650    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.1147   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3776    0.4181   -3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.7674   -3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.5012   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.5894   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3784    2.7438   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 17 18  1  0
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  1 34  1  0
  1 35  1  0
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  3 37  1  0
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 27 67  1  0
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 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
M  END


  Mrv0541 05061306442D          

 33 34  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
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 23  9  1  0  0  0  0
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 30  8  1  0  0  0  0
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 31 21  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032839

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3

> <INCHI_KEY>
UPVBTYUCCOHEPJ-UHFFFAOYSA-N

> <FORMULA>
C22H40O11

> <MOLECULAR_WEIGHT>
480.5464

> <EXACT_MASS>
480.257062122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.913039485160155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.7896159739999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700618080182377

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089853662050492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873414

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
115.31269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032839
     RDKit          3D
Citronellyl beta-sophoroside
 73 74  0  0  0  0  0  0  0  0999 V2000
    8.0106    0.6377   -2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.3965   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -1.8292   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.0639   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -1.0899   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -0.9670   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3967   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4377   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.3459    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    1.5960    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.5594    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.5917    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2766    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.0438    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.0588    4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.4267    5.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.1510    3.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1804    5.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.1423    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.2515    3.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.1407    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4538    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.2342   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8013   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.3013   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    0.0726   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.9932   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.8426   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.7206    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.1866   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -0.3864    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    1.4159   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    2.5083   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    1.0496   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209    0.1835   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.4826   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525   -1.9579   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -2.3283   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.3419   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    0.9785   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -1.1003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.1233   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7349   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.0080    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.2180   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    1.0584   -2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.8512   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.5914   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.2712    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.5537    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.4857    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.7357   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.0035    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -1.6257    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.7878    4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.6225    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.8034    5.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -0.7460    3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.7737    5.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.2735    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.7862    4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    2.1896    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.2650    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.1147   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.9323   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.4181   -3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.7674   -3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.5012   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.5894   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    0.4264   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -0.9188    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.6920    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    2.7438   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 12  1  0
 32 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  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  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4   11                                                       
CONECT    6    4   12                                                       
CONECT    7    8   12                                                       
CONECT    8    7   30                                                       
CONECT    9   13   23                                                       
CONECT   10   14   24                                                       
CONECT   11    1    2    5                                                  
CONECT   12    3    6    7                                                  
CONECT   13    9   15   31                                                  
CONECT   14   10   16   32                                                  
CONECT   15   13   17   25                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20   18   22   33                                                  
CONECT   21   19   31   33                                                  
CONECT   22   20   30   32                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30    8   22                                                       
CONECT   31   13   21                                                       
CONECT   32   14   22                                                       
CONECT   33   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0032839
HETATM    1  C1  UNL     1       8.011   0.638  -2.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.967  -0.396  -1.991  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.349  -1.829  -1.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.697  -0.064  -2.013  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.650  -1.090  -1.985  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.733  -0.967  -0.795  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.021   0.397  -0.789  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.238   0.438  -2.081  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.101   0.346   0.408  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.300   1.596   0.616  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.469   1.559   1.700  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.495   0.592   1.713  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.236  -0.277   2.762  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.295  -1.044   3.159  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.768  -2.059   4.169  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.205  -1.427   5.279  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.308  -0.151   3.839  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.909   0.180   5.135  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.521   1.142   3.096  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.056   2.251   3.801  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.902   1.141   1.725  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.758   0.454   0.878  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.277   1.234  -0.137  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.903   0.801  -1.374  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.546  -0.301  -1.849  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.178   0.073  -3.197  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.852  -0.993  -3.749  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.633  -0.843  -0.989  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.146  -1.721   0.006  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.538   0.187  -0.396  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.188  -0.386   0.699  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.774   1.416  -0.033  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.115   2.508  -0.831  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.248   1.050  -1.021  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.921   0.184  -2.504  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.727   1.483  -2.680  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.452  -1.958  -1.895  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.931  -2.328  -1.031  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.012  -2.342  -2.859  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.421   0.979  -2.053  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.017  -1.100  -2.898  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.084  -2.123  -1.925  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.955  -1.735  -0.796  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.291  -1.008   0.163  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.764   1.218  -0.726  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.785   1.058  -2.850  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.221   0.851  -1.985  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.083  -0.591  -2.518  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.789   0.271   1.303  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.488  -0.554   0.292  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.951   2.486   0.658  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.653   1.736  -0.275  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.403  -0.004   0.780  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.737  -1.626   2.340  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.545  -2.788   4.454  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.051  -2.622   3.676  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.680  -1.803   5.523  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.243  -0.746   3.937  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.101   0.774   5.016  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.617   1.273   2.979  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.799   2.786   4.178  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.843   2.190   1.365  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.839   2.265   0.010  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.817  -1.115  -2.040  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.869   0.932  -3.073  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.378   0.418  -3.880  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.795  -0.767  -3.903  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.277  -1.501  -1.643  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.956  -2.589  -0.381  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.332   0.426  -1.138  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.484  -0.919   1.180  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.047   1.692   1.006  1.00  0.00           H  
HETATM   73  H40 UNL     1      -4.378   2.744  -1.451  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12
CONECT   12   13   21   53
CONECT   13   14
CONECT   14   15   17   54
CONECT   15   16   55   56
CONECT   16   57
CONECT   17   18   19   58
CONECT   18   59
CONECT   19   20   21   60
CONECT   20   61
CONECT   21   22   62
CONECT   22   23
CONECT   23   24   32   63
CONECT   24   25
CONECT   25   26   28   64
CONECT   26   27   65   66
CONECT   27   67
CONECT   28   29   30   68
CONECT   29   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   72
CONECT   33   73
END

HMDB0032839
     RDKit          3D
Citronellyl beta-sophoroside
 73 74  0  0  0  0  0  0  0  0999 V2000
    8.0106    0.6377   -2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.3965   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -1.8292   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.0639   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -1.0899   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -0.9670   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3967   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4377   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.3459    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    1.5960    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.5594    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.5917    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2766    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.0438    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.0588    4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.4267    5.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.1510    3.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1804    5.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.1423    3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.2515    3.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.1407    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.4538    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.2342   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8013   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.3013   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1782    0.0726   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.9932   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.8426   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.7206    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.1866   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -0.3864    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    1.4159   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    2.5083   -0.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477    1.0496   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209    0.1835   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    1.4826   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525   -1.9579   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -2.3283   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.3419   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    0.9785   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -1.1003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.1233   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7349   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.0080    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.2180   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    1.0584   -2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.8512   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.5914   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.2712    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.5537    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.4857    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.7357   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.0035    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -1.6257    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.7878    4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.6225    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.8034    5.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -0.7460    3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.7737    5.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.2735    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.7862    4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    2.1896    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.2650    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -1.1147   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.9323   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.4181   -3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.7674   -3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.5012   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -2.5894   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    0.4264   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -0.9188    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.6920    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    2.7438   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 12  1  0
 32 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Citronellyl b-sophoroside	Generator
Citronellyl β-sophoroside	Generator

Chemical Formula

C₂₂H₄₀O₁₁

Average Molecular Weight

480.5464

Monoisotopic Molecular Weight

480.257062122

IUPAC Name

2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

209681-41-4

SMILES

CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

InChI Identifier

InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3

InChI Key

UPVBTYUCCOHEPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Oxane
Fatty acyl
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032839)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032839)

Source

Endogenous

Endogenous (HMDB: HMDB0032839)

Plant

Plant (HMDB: HMDB0032839)

Animal

Animal (HMDB: HMDB0032839)

Exogenous

Food

Food (HMDB: HMDB0032839)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032839)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032839)

Cellular process

Cell signaling (HMDB: HMDB0032839)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032839)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032839)

Nutrient

Nutrient (HMDB: HMDB0032839)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032839)

Emulsifier (HMDB: HMDB0032839)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	694.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.53 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-0.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.31 m³·mol⁻¹	ChemAxon
Polarizability	50.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.609	31661259
DarkChem	[M-H]-	201.473	31661259
DeepCCS	[M+H]+	214.412	30932474
DeepCCS	[M-H]-	211.965	30932474
DeepCCS	[M-2H]-	246.346	30932474
DeepCCS	[M+Na]+	221.859	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citronellyl beta-sophoroside	CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	3210.4	Standard polar	33892256
Citronellyl beta-sophoroside	CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	3752.6	Standard non polar	33892256
Citronellyl beta-sophoroside	CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	3598.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citronellyl beta-sophoroside,1TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3642.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	3622.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3632.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3624.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3622.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3595.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3630.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	3545.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3530.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3558.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3528.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3567.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3507.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3544.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3551.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3497.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3542.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3562.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3542.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3549.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3545.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3538.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3574.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3517.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3552.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3575.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3540.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3582.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3476.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3437.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3391.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3419.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3425.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3427.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3406.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3412.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3463.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3403.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3436.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3431.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3423.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3376.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #22	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3406.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #23	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3432.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #24	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3425.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #25	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3414.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #26	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3402.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #27	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3355.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #28	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3392.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #29	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3408.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3469.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #30	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3414.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #31	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3397.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #32	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3421.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #33	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3401.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #34	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3391.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #35	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3444.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3405.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3434.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3404.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3442.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3378.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3414.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3372.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3334.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3314.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3279.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3289.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3301.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3305.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3275.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3313.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3312.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3288.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3408.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3321.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3306.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #22	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3270.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #23	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3294.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #24	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3310.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #25	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3309.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #26	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3294.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #27	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3288.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #28	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #29	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3355.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #30	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3323.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #31	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3282.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #32	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3271.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #33	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3258.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #34	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3306.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #35	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3313.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3375.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3366.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3325.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3351.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3351.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,4TMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3360.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3310.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3291.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3254.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3244.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3231.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3242.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3254.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3219.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3210.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3200.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3231.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3286.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3226.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3224.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3294.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3307.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3302.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3294.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3295.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,5TMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3280.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3853.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	3871.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3871.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3828.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3870.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3836.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,1TBDMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3857.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	3985.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3961.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3971.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3952.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3999.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3959.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3967.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3961.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3926.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3955.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3972.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	3984.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3967.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3965.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3947.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3977.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3937.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3957.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	4008.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3945.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,2TBDMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4001.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[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)C1OC1OC(CO)C(O)C(O)C1O	4131.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #10	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4046.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #11	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4023.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #12	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4029.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #13	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4041.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #14	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4042.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #15	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4034.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #16	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4039.1	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #17	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4092.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #18	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4066.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #19	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4064.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4063.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #20	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4042.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #21	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4027.4	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #22	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4028.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #23	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4069.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #24	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4070.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #25	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4061.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #26	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4054.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #27	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4036.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #28	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4032.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #29	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4080.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4095.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #30	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4073.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #31	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)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
Citronellyl beta-sophoroside,3TBDMS,isomer #32	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[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	4055.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #33	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[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	4037.6	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #34	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO[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	4032.8	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #35	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)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	4068.3	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4068.2	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4070.5	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4052.7	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #7	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4080.9	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #8	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4056.0	Semi standard non polar	33892256
Citronellyl beta-sophoroside,3TBDMS,isomer #9	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4043.9	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 - Citronellyl beta-sophoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3425900000-5881263b29ea5673943b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citronellyl beta-sophoroside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-6600039000-d6927c981e3f6c3c41c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citronellyl beta-sophoroside 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 - Citronellyl beta-sophoroside 10V, Positive-QTOF	splash10-0i0r-0609700000-4ac7a0aec1950ca22700	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 20V, Positive-QTOF	splash10-0ktr-1915000000-5796b71f846cceaed04c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 40V, Positive-QTOF	splash10-0j4r-4933000000-82a55edc53ee6340461d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 10V, Negative-QTOF	splash10-004i-2945600000-d276338bf6990b7ea32b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 20V, Negative-QTOF	splash10-03fr-1912100000-075bc543f6a623ddedc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 40V, Negative-QTOF	splash10-06vl-5910000000-b7646ae31d11755aa3d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 10V, Negative-QTOF	splash10-004i-0004900000-fb9ca9154af05066643a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 20V, Negative-QTOF	splash10-056u-9407800000-861398b337ff8f8a6a84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 40V, Negative-QTOF	splash10-05bf-9524000000-2ab15f00a5bba2937806	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 10V, Positive-QTOF	splash10-001i-3202900000-473cc47882af3811f44f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 20V, Positive-QTOF	splash10-001i-9100000000-645d50ad2a580604b3d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl beta-sophoroside 40V, Positive-QTOF	splash10-052f-9101000000-068a9297bd59b0a791eb	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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
Membrane

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

FDB010816

KNApSAcK ID

C00054003

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

131751330

PDB ID

Not Available

ChEBI ID

168145

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Citronellyl beta-sophoroside (HMDB0032839)

MOL for HMDB0032839 (Citronellyl beta-sophoroside)

3D MOL for HMDB0032839 (Citronellyl beta-sophoroside)

3D SDF for HMDB0032839 (Citronellyl beta-sophoroside)

3D-SDF for HMDB0032839 (Citronellyl beta-sophoroside)

PDB for HMDB0032839 (Citronellyl beta-sophoroside)

3D PDB for HMDB0032839 (Citronellyl beta-sophoroside)

SMILES for HMDB0032839 (Citronellyl beta-sophoroside)

INCHI for HMDB0032839 (Citronellyl beta-sophoroside)

Structure for HMDB0032839 (Citronellyl beta-sophoroside)

3D Structure for HMDB0032839 (Citronellyl beta-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra