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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:42:16 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0031315

Secondary Accession Numbers

HMDB31315

Metabolite Identification

Common Name

1-(beta-D-Glucopyranosyloxy)-3-octanone

Description

1-(beta-D-Glucopyranosyloxy)-3-octanone 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 1-(beta-D-Glucopyranosyloxy)-3-octanone.

Structure

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

HMDB0031315
     RDKit          3D
1-(beta-D-Glucopyranosyloxy)-3-octanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5532   -1.1280   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    0.2377    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    1.0581   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.4391    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.2833   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.6025    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.0055    0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.5640   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.0179   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.0552   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.2385   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.2146   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.5330   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.0133   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.6254   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.2026    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    0.5963   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.3844    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.3477    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.7571    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.7315    1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -1.6483   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -0.8834   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -1.7178   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    0.0067    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.7142    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    2.0783    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.2034   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.2472    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.5493   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.2996    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.4490   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.3242   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.4202   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -1.8929   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.3074    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.2633    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.1982   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328   -2.2852   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.3433   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -3.6022   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.4860    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    1.3840   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.8238   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    3.2646    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.2438    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.8407    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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  1 22  1  0
  1 23  1  0
  1 24  1  0
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  8 33  1  0
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 11 37  1  0
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 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
M  END


  Mrv0541 05061305522D          

 21 21  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
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 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031315

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3

> <INCHI_KEY>
LXYZKMJJLXYZTE-UHFFFAOYSA-N

> <FORMULA>
C14H26O7

> <MOLECULAR_WEIGHT>
306.352

> <EXACT_MASS>
306.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87955950860355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.21054930499999922

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200246988751676

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210970041741504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411921933

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
73.43960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031315
     RDKit          3D
1-(beta-D-Glucopyranosyloxy)-3-octanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5532   -1.1280   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    0.2377    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    1.0581   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.4391    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.2833   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.6025    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.0055    0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.5640   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.0179   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.0552   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.2385   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.2146   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.5330   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.0133   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.6254   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.2026    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    0.5963   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.3844    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.3477    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.7571    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.7315    1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -1.6483   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -0.8834   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -1.7178   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    0.0067    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.7142    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    2.0783    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.2034   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.2472    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.5493   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.2996    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.4490   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.3242   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.4202   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -1.8929   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.3074    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.2633    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.1982   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328   -2.2852   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.3433   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -3.6022   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.4860    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    1.3840   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.8238   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    3.2646    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.2438    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.8407    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   20                                                       
CONECT    8   10   15                                                       
CONECT    9    5    6   16                                                  
CONECT   10    8   11   21                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   20   21                                                  
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20    7   14                                                       
CONECT   21   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0031315
HETATM    1  C1  UNL     1       6.553  -1.128  -0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.581   0.238   0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.425   1.058  -0.141  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.090   0.439   0.174  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.942   1.283  -0.340  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.679   0.602   0.024  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.036   1.006   0.960  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.191  -0.564  -0.738  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.173  -1.018  -0.235  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.037   0.055  -0.432  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.358  -0.238  -0.036  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.089  -0.215  -1.226  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.424  -0.533  -1.078  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.564  -2.013  -0.929  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.047  -2.625  -2.070  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.037   0.203   0.087  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.342   0.596  -0.139  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.116   1.384   0.364  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.681   2.348   1.157  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.857   0.757   0.981  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.938   1.731   1.320  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.661  -1.648  -0.027  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.493  -0.883  -1.464  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.469  -1.718  -0.145  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.528   0.007   1.423  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.545   0.714   0.072  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.483   2.078   0.293  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.454   1.203  -1.240  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.923   0.247   1.242  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.987  -0.549  -0.354  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.970   2.300   0.127  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.013   1.449  -1.442  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.133  -0.324  -1.829  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.921  -1.420  -0.645  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.541  -1.893  -0.789  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.120  -1.307   0.837  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.328  -1.263   0.356  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.976  -0.198  -1.984  1.00  0.00           H  
HETATM   39  H18 UNL     1      -5.633  -2.285  -0.773  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.994  -2.343  -0.047  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.938  -3.602  -1.890  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.014  -0.486   0.951  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.401   1.384  -0.747  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.794   1.824  -0.627  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.598   3.265   0.771  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.191   0.244   1.922  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.885   1.841   2.300  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7    8
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   20   37
CONECT   12   13
CONECT   13   14   16   38
CONECT   14   15   39   40
CONECT   15   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
END

HMDB0031315
     RDKit          3D
1-(beta-D-Glucopyranosyloxy)-3-octanone
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.5532   -1.1280   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    0.2377    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    1.0581   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.4391    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.2833   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.6025    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.0055    0.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.5640   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.0179   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.0552   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.2385   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.2146   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.5330   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.0133   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -2.6254   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.2026    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    0.5963   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.3844    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    2.3477    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.7571    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.7315    1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -1.6483   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -0.8834   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694   -1.7178   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    0.0067    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.7142    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    2.0783    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.2034   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.2472    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.5493   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.2996    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.4490   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.3242   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.4202   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -1.8929   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.3074    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.2633    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.1982   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328   -2.2852   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.3433   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -3.6022   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -0.4860    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    1.3840   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    1.8238   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    3.2646    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.2438    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.8407    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(b-D-Glucopyranosyloxy)-3-octanone	Generator
1-(Β-D-glucopyranosyloxy)-3-octanone	Generator

Chemical Formula

C₁₄H₂₆O₇

Average Molecular Weight

306.352

Monoisotopic Molecular Weight

306.167853186

IUPAC Name

1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one

Traditional Name

1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one

CAS Registry Number

194919-40-9

SMILES

CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3

InChI Key

LXYZKMJJLXYZTE-UHFFFAOYSA-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
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031315)

Source

Endogenous

Endogenous (HMDB: HMDB0031315)

Plant

Plant (HMDB: HMDB0031315)

Animal

Animal (HMDB: HMDB0031315)

Exogenous

Food

Food (HMDB: HMDB0031315)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031315)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031315)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031315)

Lipid metabolism pathway (HMDB: HMDB0031315)

Cellular process

Cell signaling (HMDB: HMDB0031315)

Biochemical process

Lipid transport (HMDB: HMDB0031315)

Role

Biological role

Energy source (HMDB: HMDB0031315)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031315)

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	22.9 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.21	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	73.44 m³·mol⁻¹	ChemAxon
Polarizability	32.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	173.177	31661259
DarkChem	[M-H]-	169.934	31661259
DeepCCS	[M+H]+	179.495	30932474
DeepCCS	[M-H]-	177.059	30932474
DeepCCS	[M-2H]-	210.147	30932474
DeepCCS	[M+Na]+	186.154	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.47 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3873 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	111.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1683.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	386.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	266.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	747.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	325.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1005.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	379.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	215.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	91.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(beta-D-Glucopyranosyloxy)-3-octanone	CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O	3431.8	Standard polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone	CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O	2486.7	Standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone	CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O	2412.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2486.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #2	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2463.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #3	CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2452.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #4	CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2457.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #5	CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2612.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TMS,isomer #6	CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2588.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2497.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #10	CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2482.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #11	CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2570.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #12	CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2552.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #13	CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2579.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #14	CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2561.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #2	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2505.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #3	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2496.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #4	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2604.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #5	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2578.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #6	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2471.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #7	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2480.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #8	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2586.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TMS,isomer #9	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2573.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2516.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #10	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2503.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #11	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2555.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #12	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2550.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #13	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2570.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #14	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2554.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #15	CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2562.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #16	CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2557.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #2	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2535.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #3	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2581.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #4	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2571.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #5	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2516.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #6	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2565.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #7	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2564.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #8	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2586.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TMS,isomer #9	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2568.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2576.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #2	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2574.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #3	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2568.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #4	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2603.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #5	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2603.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #6	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2564.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #7	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2565.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #8	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2535.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TMS,isomer #9	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2540.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #1	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2635.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #1	CCCCCC(=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2542.1	Standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #2	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TMS,isomer #2	CCCCC=C(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2547.1	Standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2722.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #2	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2715.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #3	CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2692.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #4	CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2709.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #5	CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2840.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,1TBDMS,isomer #6	CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2825.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2962.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #10	CCCCCC(=O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2956.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #11	CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3045.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #12	CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3025.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #13	CCCCCC(=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3070.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #14	CCCCC=C(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3049.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #2	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2949.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #3	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2960.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #4	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3068.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #5	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3034.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #6	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2939.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #7	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2955.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #8	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3068.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,2TBDMS,isomer #9	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3049.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3194.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #10	CCCCCC(=O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3180.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #11	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3268.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #12	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3245.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #13	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3277.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #14	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3254.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #15	CCCCCC(=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #16	CCCCC=C(CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3255.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #2	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3213.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #3	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #4	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3270.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #5	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3201.2	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #6	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3259.7	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #7	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3243.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #8	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3286.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,3TBDMS,isomer #9	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3265.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #1	CCCCCC(=O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3460.9	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #2	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3478.8	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #3	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3470.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #4	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3529.0	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #5	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3512.5	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #6	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3476.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #7	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #8	CCCCCC(=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3463.6	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,4TBDMS,isomer #9	CCCCC=C(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3455.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #1	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3686.3	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #1	CCCCCC(=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3386.5	Standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #2	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3679.4	Semi standard non polar	33892256
1-(beta-D-Glucopyranosyloxy)-3-octanone,5TBDMS,isomer #2	CCCCC=C(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3397.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-8980000000-1ae55a0020ec57f41b4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (4 TMS) - 70eV, Positive	splash10-0fir-4100390000-82ed81100512fb8b27d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 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 - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Positive-QTOF	splash10-0a4r-2988000000-a95764ed1cf5f2b71038	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Positive-QTOF	splash10-002b-6910000000-05bf9cd27903f38f535d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Positive-QTOF	splash10-0096-9510000000-27c550709c1a689eae8c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Negative-QTOF	splash10-0a4i-3938000000-f2f9b8231ecf435d7aa1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Negative-QTOF	splash10-03du-4910000000-184b2628c25c0ea24bea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Negative-QTOF	splash10-0006-9400000000-4df31cefc3023f6d6be5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Negative-QTOF	splash10-0a4i-0009000000-0a9ebe7da408392c5875	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Negative-QTOF	splash10-0a4l-9745000000-3a63581517e749613dd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Negative-QTOF	splash10-0a4i-9100000000-3a5b37372bc7e188d6d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 10V, Positive-QTOF	splash10-000i-0291000000-7bbdda4e3da8b57516b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 20V, Positive-QTOF	splash10-0abl-9620000000-7181d3a406eb014b08c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(beta-D-Glucopyranosyloxy)-3-octanone 40V, Positive-QTOF	splash10-0a4l-9200000000-273edc528f2808bd508c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB003373

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

131751153

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

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 1-(beta-D-Glucopyranosyloxy)-3-octanone (HMDB0031315)

MOL for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

3D MOL for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

3D SDF for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

3D-SDF for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

PDB for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

3D PDB for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

SMILES for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

INCHI for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

Structure for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

3D Structure for HMDB0031315 (1-(beta-D-Glucopyranosyloxy)-3-octanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra