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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:26:14 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040844

Secondary Accession Numbers

HMDB40844

Metabolite Identification

Common Name

(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]

Description

(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside].

Structure

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


  Mrv0541 02241219242D          

 37 38  0  0  0  0            999 V2000
   -4.3150   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -0.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    2.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0040844
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
 83 84  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.7206    2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.0613    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.7188    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.6311    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.6827    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    1.2254   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5755   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.1137   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    2.3658   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    0.3792   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.2244   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.7061   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.4664   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -0.6410    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -1.6844   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.1260    1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2012    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -2.3838    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.4437    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -3.4477   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -4.6637   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -3.6938   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -4.3561    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.4944   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.4271   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.1902   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.8225    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.3484   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    1.2705    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    2.3792    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    3.3265    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    2.0133    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487    2.5841   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.4951    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671    0.1449   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.1485   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.0296   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.7874    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    0.1638    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.0145    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.0531    3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    2.0794    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.4444    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.5627    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    2.1748    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.1775   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.5789   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.3449    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.2442   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    2.6231   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.2243   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.5740   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1516   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4982    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    2.2499   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.5038    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461   -1.1244   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    0.3186    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -1.3270    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -1.6281   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -2.0988    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4098   -2.5436   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.1605    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.3555    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.4638    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.6659   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -5.4169   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -4.4401   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -4.4288   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -2.6490   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.8921   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -0.4023   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.7437   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.9404   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    4.0770    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6739    3.8681    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    2.3084    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0249   -0.3416    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1902    0.9102   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 17  1  0
 36 28  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
M  END


  Mrv0541 02241219242D          

 37 38  0  0  0  0            999 V2000
   -4.3150   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7162   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0984    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -0.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    2.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040844

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+

> <INCHI_KEY>
ATWXTQLIHDYQCP-FOWTUZBSSA-N

> <FORMULA>
C27H46O10

> <MOLECULAR_WEIGHT>
530.6481

> <EXACT_MASS>
530.309097692

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.026714006820484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.812445402999999

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720138164175673

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100259346906457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
137.29209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040844
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
 83 84  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.7206    2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.0613    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.7188    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.6311    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.6827    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    1.2254   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5755   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.1137   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    2.3658   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    0.3792   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.2244   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.7061   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.4664   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -0.6410    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -1.6844   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.1260    1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2012    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -2.3838    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.4437    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -3.4477   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -4.6637   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -3.6938   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -4.3561    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.4944   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.4271   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.1902   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.8225    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.3484   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    1.2705    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    2.3792    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    3.3265    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    2.0133    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487    2.5841   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.4951    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671    0.1449   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.1485   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.0296   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.7874    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    0.1638    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.0145    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.0531    3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    2.0794    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.4444    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.5627    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    2.1748    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.1775   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.5789   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.3449    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.2442   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    2.6231   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.2243   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.5740   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1516   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4982    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    2.2499   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.5038    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461   -1.1244   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    0.3186    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -1.3270    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -1.6281   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -2.0988    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4098   -2.5436   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.1605    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.3555    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.4638    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.6659   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -5.4169   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -4.4401   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -4.4288   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -2.6490   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.8921   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -0.4023   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.7437   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.9404   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    4.0770    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    2.7371    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    3.8681    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    2.3084    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    3.1950   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.0267    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.3416    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.8732   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    0.9102   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 17  1  0
 36 28  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.055  -5.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.721  -4.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.386  -5.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.052  -4.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.718  -5.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.384  -4.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.050  -5.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.284  -4.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.618  -5.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.952  -4.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.286  -5.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.620  -4.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.721  -2.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.384  -2.708   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.181  -2.914   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.723  -2.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.579  -1.423   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.070  -1.037   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.481   0.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.402   1.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.911   1.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.497  -0.328   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.955  -0.328   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.184   1.009   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.831   2.258   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.813   3.029   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.975   0.832   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.055  -0.269   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.965   2.340   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.184   3.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.364   3.682   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.145   2.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.364   1.009   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.130  -0.330   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.687   2.338   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.132   5.019   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.952   5.019   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10   17                                                       
CONECT   16   10                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   29   33                                                  
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    HMDB0040844
HETATM    1  C1  UNL     1       2.241   0.721   2.673  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.204   0.061   2.169  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.057   0.719   1.736  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.403   1.631   2.973  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.199   1.683   0.646  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.788   1.225  -0.627  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.127   0.575  -0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.180   1.114  -1.132  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.092   2.366  -1.921  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.494   0.379  -0.972  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.510   1.224  -0.324  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.839   0.706  -0.044  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.345  -0.466  -0.157  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.813  -0.641   0.240  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.675  -1.684  -0.603  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.112  -0.126   1.635  1.00  0.00           O  
HETATM   17  C16 UNL     1      -1.031  -1.201   0.793  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.015  -2.384   1.540  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.749  -3.444   0.746  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.532  -3.448  -0.014  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.596  -4.664  -0.748  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.899  -3.694  -0.188  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.896  -4.356   0.523  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.376  -2.494  -0.913  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.760  -2.427  -2.185  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.135  -1.190  -0.208  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.365  -0.823   0.364  1.00  0.00           O  
HETATM   28  C22 UNL     1      -3.883   0.348  -0.185  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.966   1.270   0.850  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.734   2.379   0.527  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.658   3.327   1.708  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.204   2.013   0.357  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.749   2.584  -0.792  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.292   0.495   0.147  1.00  0.00           C  
HETATM   35  O9  UNL     1      -7.567   0.145  -0.306  1.00  0.00           O  
HETATM   36  C27 UNL     1      -5.222   0.148  -0.843  1.00  0.00           C  
HETATM   37  O10 UNL     1      -5.348   1.030  -1.920  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.249   1.787   2.807  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.137   0.164   2.970  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.252  -1.014   2.061  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.283   1.053   3.888  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.396   2.079   2.822  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.340   2.444   2.913  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.824   2.563   0.989  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.807   2.175   0.421  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.895   2.178  -1.265  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.172   0.579  -1.266  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.266  -0.345   0.016  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.483   2.244  -2.851  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.118   2.623  -2.261  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.750   3.224  -1.310  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.345  -0.574  -0.472  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.878   0.152  -2.017  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.072   1.498   0.702  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.582   2.250  -0.799  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.546   1.504   0.350  1.00  0.00           H  
HETATM   57  H20 UNL     1       9.346  -1.124  -0.620  1.00  0.00           H  
HETATM   58  H21 UNL     1       9.279   0.319   0.465  1.00  0.00           H  
HETATM   59  H22 UNL     1       8.909  -1.327   1.088  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.182  -1.628  -1.579  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.961  -2.099   0.146  1.00  0.00           H  
HETATM   62  H25 UNL     1       7.410  -2.544  -0.734  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.057  -1.160   0.281  1.00  0.00           H  
HETATM   64  H27 UNL     1      -0.715  -4.356   1.425  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.390  -3.464   0.676  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.611  -2.666  -0.806  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.329  -5.417  -0.157  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.531  -4.440  -0.950  1.00  0.00           H  
HETATM   69  H32 UNL     1      -3.704  -4.429  -0.051  1.00  0.00           H  
HETATM   70  H33 UNL     1      -3.466  -2.649  -1.134  1.00  0.00           H  
HETATM   71  H34 UNL     1      -2.385  -1.892  -2.772  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.926  -0.402  -0.955  1.00  0.00           H  
HETATM   73  H36 UNL     1      -3.191   0.744  -0.986  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.343   2.940  -0.347  1.00  0.00           H  
HETATM   75  H38 UNL     1      -5.472   4.077   1.682  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.689   2.737   2.641  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.674   3.868   1.597  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.816   2.308   1.222  1.00  0.00           H  
HETATM   79  H42 UNL     1      -7.485   3.195  -0.623  1.00  0.00           H  
HETATM   80  H43 UNL     1      -6.074   0.027   1.118  1.00  0.00           H  
HETATM   81  H44 UNL     1      -8.025  -0.342   0.423  1.00  0.00           H  
HETATM   82  H45 UNL     1      -5.310  -0.873  -1.257  1.00  0.00           H  
HETATM   83  H46 UNL     1      -6.190   0.910  -2.405  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3   40
CONECT    3    4    5   16
CONECT    4   41   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   13   56
CONECT   13   14   15
CONECT   14   57   58   59
CONECT   15   60   61   62
CONECT   16   17
CONECT   17   18   26   63
CONECT   18   19
CONECT   19   20   22   64
CONECT   20   21   65   66
CONECT   21   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   26   70
CONECT   25   71
CONECT   26   27   72
CONECT   27   28
CONECT   28   29   36   73
CONECT   29   30
CONECT   30   31   32   74
CONECT   31   75   76   77
CONECT   32   33   34   78
CONECT   33   79
CONECT   34   35   36   80
CONECT   35   81
CONECT   36   37   82
CONECT   37   83
END

HMDB0040844
     RDKit          3D
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
 83 84  0  0  0  0  0  0  0  0999 V2000
    2.2409    0.7206    2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.0613    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.7188    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.6311    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    1.6827    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    1.2254   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5755   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.1137   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    2.3658   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939    0.3792   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    1.2244   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.7061   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.4664   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -0.6410    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -1.6844   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.1260    1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.2012    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -2.3838    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.4437    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -3.4477   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -4.6637   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -3.6938   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -4.3561    0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -2.4944   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.4271   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.1902   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.8225    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.3484   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    1.2705    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    2.3792    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    3.3265    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    2.0133    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487    2.5841   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.4951    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671    0.1449   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.1485   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.0296   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.7874    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    0.1638    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.0145    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.0531    3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    2.0794    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.4444    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.5627    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    2.1748    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.1775   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.5789   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.3449    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.2442   -2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    2.6231   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.2243   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.5740   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.1516   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4982    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    2.2499   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.5038    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461   -1.1244   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    0.3186    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -1.3270    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -1.6281   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -2.0988    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4098   -2.5436   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.1605    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.3555    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.4638    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -2.6659   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -5.4169   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -4.4401   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -4.4288   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -2.6490   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.8921   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -0.4023   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.7437   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.9404   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    4.0770    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    2.7371    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    3.8681    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    2.3084    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4847    3.1950   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.0267    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249   -0.3416    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.8732   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    0.9102   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 17  1  0
 36 28  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₁₀

Average Molecular Weight

530.6481

Monoisotopic Molecular Weight

530.309097692

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

130466-30-7

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+

InChI Key

ATWXTQLIHDYQCP-FOWTUZBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040844)

Biofluid or Excreta

Urine (HMDB: HMDB0040844)

Cellular substructure

Extracellular (HMDB: HMDB0040844)
Cytoplasm (HMDB: HMDB0040844)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040844)

Source

Endogenous

Endogenous (HMDB: HMDB0040844)

Plant

Plant (HMDB: HMDB0040844)

Animal

Animal (HMDB: HMDB0040844)

Exogenous

Food

Food (HMDB: HMDB0040844)

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040844)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040844)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040844)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040844)

Nutrient

Nutrient (HMDB: HMDB0040844)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040844)

Emulsifier (HMDB: HMDB0040844)

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	0.82 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.81	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	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	12	ChemAxon
Refractivity	137.29 m³·mol⁻¹	ChemAxon
Polarizability	58.03 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]+	223.999	31661259
DarkChem	[M-H]-	219.722	31661259
DeepCCS	[M+H]+	218.328	30932474
DeepCCS	[M-H]-	215.965	30932474
DeepCCS	[M-2H]-	248.85	30932474
DeepCCS	[M+Na]+	224.416	30932474
AllCCS	[M+H]+	231.9	32859911
AllCCS	[M+H-H2O]+	230.5	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.6	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	223.1	32859911
AllCCS	[M+HCOO]-	226.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]	CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O	3315.2	Standard polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]	CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O	3518.0	Standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]	CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O	3619.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3594.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	3604.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	3606.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3583.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3560.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3608.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3459.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #10	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3483.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #11	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3424.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #12	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3443.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #13	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3461.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #14	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3457.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #15	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3475.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3485.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3471.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3422.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3441.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	3461.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #7	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3492.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #8	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3441.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TMS,isomer #9	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3453.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3363.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #10	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3322.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #11	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3360.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #12	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3303.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #13	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3305.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #14	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3369.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #15	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3344.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #16	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3343.4	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #17	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3345.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #18	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3332.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #19	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3353.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #20	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3380.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3301.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3292.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3363.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3321.4	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #7	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3313.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #8	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3354.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TMS,isomer #9	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3323.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	3289.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #10	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3275.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #11	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3270.4	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #12	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3259.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #13	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3243.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #14	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3290.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #15	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3268.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	3244.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	3234.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3269.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3250.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3237.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #7	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3274.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #8	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3259.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],4TMS,isomer #9	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3249.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3238.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3221.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3229.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3234.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],5TMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3230.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3820.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	3829.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	3814.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3814.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3795.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],1TBDMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3838.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3905.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #10	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3909.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #11	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3865.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #12	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3869.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #13	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3916.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #14	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3913.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #15	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3931.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	3926.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3939.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3907.3	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3903.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	3885.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #7	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3943.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #8	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3908.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],2TBDMS,isomer #9	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3908.4	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(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(C)C(O)C(O)C1O	4017.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #10	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4010.6	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #11	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4007.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #12	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3984.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #13	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3948.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #14	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4046.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #15	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4019.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #16	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4010.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #17	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3993.9	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #18	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #19	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3962.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4024.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #20	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(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	4049.7	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #3	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4006.5	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #4	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3965.2	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #5	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4040.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #6	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4015.0	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #7	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3988.1	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #8	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4049.8	Semi standard non polar	33892256
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside],3TBDMS,isomer #9	C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4015.4	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 - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cfs-9745550000-0343448f0837f16da295	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-9620148000-b880b7f8e273f1036698	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0609-1396040000-9678f870360c3cd661fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00di-2793000000-6d110b5307ee4de23c0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-00di-4941000000-af3d4fd08dce8baba92c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-02or-2494150000-6088034e12ab05dd2f4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-0229-1693010000-e74f88eea76187d5cfa3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-00di-7590000000-6bc3f81ef372a66bf07a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-004i-0214390000-b69dfc1554b27ff39bd1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-0aor-9607810000-9193fe74f7a4072e4305	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0pi0-7194500000-fe3806e64c393b36b5da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-00yj-6911000000-f103ef58e4b4812b7448	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-00ai-8921000000-0dcbdf7e48f970f766d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-0006-9100000000-ebb05cc56e7ee794e63a	2021-09-23	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

FDB020669

KNApSAcK ID

Not Available

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

14060449

PDB ID

Not Available

ChEBI ID

173300

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

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 (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] (HMDB0040844)

MOL for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D MOL for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D SDF for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D-SDF for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

PDB for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D PDB for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

SMILES for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

INCHI for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

Structure for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

3D Structure for HMDB0040844 ((S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra