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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:43:49 UTC

Update Date

2022-03-07 02:54:58 UTC

HMDB ID

HMDB0036571

Secondary Accession Numbers

HMDB36571

Metabolite Identification

Common Name

Linalool 3,7-oxide beta-primeveroside

Description

Linalool 3,7-oxide beta-primeveroside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Linalool 3,7-oxide beta-primeveroside has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make linalool 3,7-oxide beta-primeveroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Linalool 3,7-oxide beta-primeveroside.

Structure

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


  Mrv0541 05061309122D          

 32 34  0  0  0  0            999 V2000
    1.8953    5.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  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  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0036571
     RDKit          3D
Linalool 3,7-oxide beta-primeveroside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -6.7878    1.2506   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.4610    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.8225    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    0.5435    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8725    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.2885    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3048   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.2466   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -0.0116   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    0.8484   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.2475   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.2877   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.1173   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.2719   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.9718   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.6170    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    0.5403    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.1372    2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.3488    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884    0.2970    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7438    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.9933    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.0142   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.8543   -2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.9833   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.4714   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -1.1686   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.9783   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.7548    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7344   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.5828    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.2958    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178    1.7177   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.6198   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    2.0954    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.8585    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.1851    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -0.4935    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.4208    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.5806    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8241    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.1452    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.8720   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.6015   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    0.0596    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.5677   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2102   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -0.3236   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    2.1459    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    2.3013    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.0037    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.8953    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.2526    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.0921    3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.8879    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.8163   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.5842   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0182   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.8266   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.9031    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.7664   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4682   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -2.2919   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.5211   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.2344   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -2.5222    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.1196    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.8930    1.1703 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32  3  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END


  Mrv0541 05061309122D          

 32 34  0  0  0  0            999 V2000
    1.8953    5.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  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  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036571

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3

> <INCHI_KEY>
UXVKRHYINVOVAM-UHFFFAOYSA-N

> <FORMULA>
C21H36O11

> <MOLECULAR_WEIGHT>
464.5039

> <EXACT_MASS>
464.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.81390195186715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.2425791349999986

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461891580921652

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928018079175857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
107.9082

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036571
     RDKit          3D
Linalool 3,7-oxide beta-primeveroside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -6.7878    1.2506   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.4610    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.8225    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    0.5435    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8725    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.2885    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3048   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.2466   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -0.0116   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    0.8484   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.2475   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.2877   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.1173   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.2719   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.9718   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.6170    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    0.5403    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.1372    2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.3488    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884    0.2970    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7438    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.9933    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.0142   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.8543   -2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.9833   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.4714   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -1.1686   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.9783   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.7548    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7344   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.5828    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.2958    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178    1.7177   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.6198   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    2.0954    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.8585    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.1851    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -0.4935    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.4208    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.5806    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8241    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.1452    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.8720   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.6015   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    0.0596    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.5677   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2102   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -0.3236   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    2.1459    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    2.3013    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.0037    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.8953    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.2526    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.0921    3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.8879    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.8163   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.5842   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0182   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.8266   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.9031    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.7664   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4682   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -2.2919   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.5211   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.2344   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -2.5222    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.1196    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.8930    1.1703 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32  3  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  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       3.538   9.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.141   3.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.151   4.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.011   8.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    1   21                                                       
CONECT    6    7   12                                                       
CONECT    7    6   21                                                       
CONECT    8   10   28                                                       
CONECT    9   11   29                                                       
CONECT   10    8   13   22                                                  
CONECT   11    9   14   30                                                  
CONECT   12    6   20   31                                                  
CONECT   13   10   16   23                                                  
CONECT   14   11   15   24                                                  
CONECT   15   14   17   25                                                  
CONECT   16   13   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   28   29                                                  
CONECT   19   17   30   31                                                  
CONECT   20    2    3   12   32                                             
CONECT   21    4    5    7   32                                             
CONECT   22   10                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28    8   18                                                       
CONECT   29    9   18                                                       
CONECT   30   11   19                                                       
CONECT   31   12   19                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0036571
HETATM    1  C1  UNL     1      -6.788   1.251  -0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.296   1.461   0.797  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.019   0.823   1.208  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.148   0.544   2.705  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.954   1.873   1.062  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.563   1.288   0.962  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.608   0.305  -0.200  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.396  -0.247  -0.481  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.849  -0.012  -1.710  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.248   0.848  -1.560  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.306   0.248  -0.873  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.368   1.288  -0.799  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.494   1.117  -0.145  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.499   0.272  -0.380  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.683   0.972  -0.653  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.182   1.617   0.465  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.771   0.540   1.353  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.357   1.137   2.466  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.651  -0.349   1.776  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.988   0.297   2.846  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.694  -0.744   0.725  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.062  -1.993   0.223  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.744  -1.014  -1.475  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.264  -0.854  -2.768  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.567  -1.983  -1.689  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.063  -2.471  -0.516  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.407  -1.169  -2.513  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.354  -1.978  -3.060  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.587  -0.755   0.222  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.733  -1.734  -0.932  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.045  -1.583   1.383  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.860  -0.296   0.466  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.718   1.718  -0.697  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.317   0.620  -1.153  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.813   2.095   1.487  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.211   0.859   3.240  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.944   1.185   3.152  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.438  -0.494   2.914  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.152   2.421   0.116  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.036   2.581   1.906  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.218   0.824   1.894  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.889   2.145   0.753  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.065   0.872  -1.030  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.561   0.602  -2.302  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.936   0.060   0.156  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.550   1.568  -1.909  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.822   2.210  -0.366  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.336  -0.324  -1.289  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.420   2.146   1.047  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.986   2.301   0.106  1.00  0.00           H  
HETATM   51  H19 UNL     1       7.599  -0.004   0.827  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.912   1.895   2.151  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.128  -1.253   2.259  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.428   0.092   3.711  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.690  -0.888   1.192  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.537  -1.816  -0.633  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.459  -1.584  -0.884  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.077   0.018  -3.153  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.906  -2.827  -2.317  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.332  -1.903   0.233  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.203  -0.766  -3.363  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.018  -1.468  -3.585  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.710  -2.292  -0.827  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.957  -2.521  -0.897  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.731  -1.234  -1.904  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.668  -2.522   1.381  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.192  -1.120   2.356  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.019  -1.893   1.170  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   35
CONECT    3    4    5   32
CONECT    4   36   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   29   43
CONECT    8    9
CONECT    9   10   27   44
CONECT   10   11
CONECT   11   12   23   45
CONECT   12   13   46   47
CONECT   13   14
CONECT   14   15   21   48
CONECT   15   16
CONECT   16   17   49   50
CONECT   17   18   19   51
CONECT   18   52
CONECT   19   20   21   53
CONECT   20   54
CONECT   21   22   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   61
CONECT   28   62
CONECT   29   30   31   32
CONECT   30   63   64   65
CONECT   31   66   67   68
END

HMDB0036571
     RDKit          3D
Linalool 3,7-oxide beta-primeveroside
 68 70  0  0  0  0  0  0  0  0999 V2000
   -6.7878    1.2506   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.4610    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    0.8225    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    0.5435    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8725    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    1.2885    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3048   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.2466   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -0.0116   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    0.8484   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.2475   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.2877   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.1173   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.2719   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.9718   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.6170    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    0.5403    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.1372    2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -0.3488    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884    0.2970    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7438    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.9933    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.0142   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.8543   -2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.9833   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.4714   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -1.1686   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.9783   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.7548    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7344   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.5828    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.2958    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178    1.7177   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.6198   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    2.0954    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.8585    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    1.1851    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -0.4935    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    2.4208    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.5806    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.8241    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.1452    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.8720   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.6015   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    0.0596    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.5677   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2102   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -0.3236   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    2.1459    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    2.3013    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.0037    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.8953    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.2526    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.0921    3.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.8879    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368   -1.8163   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.5842   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.0182   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -2.8266   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.9031    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.7664   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4682   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -2.2919   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -2.5211   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.2344   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -2.5222    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -1.1196    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -1.8930    1.1703 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32  3  1  0
 27  9  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Linalool 3,7-oxide b-primeveroside	Generator
Linalool 3,7-oxide β-primeveroside	Generator

Chemical Formula

C₂₁H₃₆O₁₁

Average Molecular Weight

464.5039

Monoisotopic Molecular Weight

464.225761994

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3

InChI Key

UXVKRHYINVOVAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036571)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036571)

Source

Endogenous

Endogenous (HMDB: HMDB0036571)

Plant

Plant (HMDB: HMDB0036571)

Exogenous

Food

Food (HMDB: HMDB0036571)

Tea

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036571)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036571)

Nutrient

Nutrient (HMDB: HMDB0036571)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036571)

Emulsifier (HMDB: HMDB0036571)

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	19.6 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	47.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.696	31661259
DarkChem	[M-H]-	195.989	31661259
DeepCCS	[M+H]+	206.487	30932474
DeepCCS	[M-H]-	204.129	30932474
DeepCCS	[M-2H]-	238.32	30932474
DeepCCS	[M+Na]+	214.004	30932474
AllCCS	[M+H]+	212.4	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalool 3,7-oxide beta-primeveroside	CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	2797.1	Standard polar	33892256
Linalool 3,7-oxide beta-primeveroside	CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3153.8	Standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside	CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3548.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1	3474.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C(C)(C)O1	3432.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3448.9	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3477.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3442.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3452.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C(C)(C)O1	3399.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #10	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3410.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #11	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3356.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #12	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3392.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #13	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3402.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #14	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3402.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #15	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3393.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3397.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3416.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3369.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3400.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3391.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #7	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3373.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #8	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3325.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TMS,isomer #9	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3350.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3379.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #10	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3302.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #11	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3311.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #12	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3256.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #13	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3299.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #14	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3240.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #15	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3246.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #16	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3229.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #17	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3301.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #18	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3315.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #19	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3297.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3312.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #20	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3332.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3258.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3301.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3353.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3295.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #7	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3343.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #8	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3310.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TMS,isomer #9	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3320.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)(C)O1	3315.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #10	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3258.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #11	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3202.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #12	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3210.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #13	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3190.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #14	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3166.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #15	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3250.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3247.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3288.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3201.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3209.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3192.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #7	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3246.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #8	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3254.9	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,4TMS,isomer #9	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3234.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)(C)O1	3167.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)(C)O1	3164.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3148.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3125.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3160.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,5TMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3132.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,6TMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)(C)O1	3080.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1	3695.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C(C)(C)O1	3656.9	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3679.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3698.9	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3662.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,1TBDMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3676.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C(C)(C)O1	3817.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #10	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3821.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #11	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3780.9	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #12	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3804.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #13	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3828.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #14	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3827.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #15	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3824.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3832.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3841.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3801.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3824.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3821.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #7	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3786.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #8	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3751.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,2TBDMS,isomer #9	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3770.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #1	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)(C)O1	3995.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #10	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3944.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #11	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3942.1	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #12	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3922.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #13	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3922.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #14	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3912.8	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #15	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3904.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #16	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3904.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #17	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[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)C2O)C(C)(C)O1	3932.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #18	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3928.7	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #19	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3923.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #2	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3935.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #20	C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3955.6	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #3	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3917.5	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #4	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3918.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #5	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)(C)O1	3975.4	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #6	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3945.3	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #7	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3954.0	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #8	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)(C)O1	3951.2	Semi standard non polar	33892256
Linalool 3,7-oxide beta-primeveroside,3TBDMS,isomer #9	C=CC1(C)CCC(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)(C)O1	3947.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool 3,7-oxide beta-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1332900000-4362e684e06ae9847c2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool 3,7-oxide beta-primeveroside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4113119000-8b8ac8ba0ac55fa21a09	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool 3,7-oxide beta-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool 3,7-oxide beta-primeveroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 10V, Positive-QTOF	splash10-00xs-1901600000-02bbbe32527849382a35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 20V, Positive-QTOF	splash10-00di-5901000000-41cc472f5f204f432102	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 40V, Positive-QTOF	splash10-0fl0-6900000000-5cc0650d3204a7a7b910	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 10V, Negative-QTOF	splash10-03yj-2923600000-860af780a48f5cf7936f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 20V, Negative-QTOF	splash10-015a-2900100000-883c98f466f9f24c1dc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 40V, Negative-QTOF	splash10-00lr-9400000000-bd8384c2bfc579b0e529	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 10V, Positive-QTOF	splash10-00nb-1805900000-c29b7e478ae4d7fc4d43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 20V, Positive-QTOF	splash10-001j-7901100000-339ffd364e893812572b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 40V, Positive-QTOF	splash10-00kb-5900000000-8f464efa6e68ef9cc32f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 10V, Negative-QTOF	splash10-03di-0101900000-84ea91ca67f2026d1de8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 20V, Negative-QTOF	splash10-08gi-5409300000-1cd9a0dc32a5a5d0d16e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool 3,7-oxide beta-primeveroside 40V, Negative-QTOF	splash10-014l-6900000000-2054c432d1c674274c8c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB015477

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

131752012

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Linalool 3,7-oxide beta-primeveroside (HMDB0036571)

MOL for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

3D MOL for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

3D SDF for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

3D-SDF for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

PDB for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

3D PDB for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

SMILES for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

INCHI for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

Structure for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

3D Structure for HMDB0036571 (Linalool 3,7-oxide beta-primeveroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra