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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:56 UTC

Update Date

2022-03-07 02:53:32 UTC

HMDB ID

HMDB0032959

Secondary Accession Numbers

HMDB32959

Metabolite Identification

Common Name

1-Octen-3-yl glucoside

Description

1-Octen-3-yl glucoside 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-Octen-3-yl glucoside.

Structure

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

HMDB0032959
     RDKit          3D
1-Octen-3-yl glucoside
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.2533    2.6453   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    2.5048   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.1277   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.2411   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    0.8038   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.0388   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.4458   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.4845    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.6015   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.3014   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.0092   -0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.4422    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.7427    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.4097   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.5207    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.8713    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.9329    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.3987    1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.1398   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    2.4593   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    1.8050   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.6290   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    3.3627   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.1965    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.7585   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1540   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.9608    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    1.7986   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -0.1207   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.4025   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.9693   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.9542   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.0189    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -2.1055    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -0.4645    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.5544    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -1.7253    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -3.1007    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -3.5345    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.1909   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.7201    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   -0.4573    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.5031    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.3421    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.6601   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    2.5601   -1.5299 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 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
M  END

  Mrv0541 05061306492D          

 20 20  0  0  0  0            999 V2000
    0.7145    4.5375    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
    1.4289    4.9500    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  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
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032959

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3

> <INCHI_KEY>
MPSRBJBPHXIOFN-UHFFFAOYSA-N

> <FORMULA>
C14H26O6

> <MOLECULAR_WEIGHT>
290.3526

> <EXACT_MASS>
290.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.55356157371765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.7146405236666669

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199913679387276

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210109788741045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083683199543

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.58310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032959
     RDKit          3D
1-Octen-3-yl glucoside
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.2533    2.6453   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    2.5048   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.1277   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.2411   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    0.8038   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.0388   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.4458   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.4845    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.6015   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.3014   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.0092   -0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.4422    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.7427    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.4097   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.5207    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.8713    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.9329    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.3987    1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.1398   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    2.4593   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    1.8050   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.6290   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    3.3627   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.1965    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.7585   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1540   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.9608    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    1.7986   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -0.1207   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.4025   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.9693   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.9542   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.0189    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -2.1055    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -0.4645    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.5544    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -1.7253    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -3.1007    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -3.5345    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.1909   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.7201    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   -0.4573    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.5031    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.3421    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.6601   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    2.5601   -1.5299 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 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
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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8   10   15                                                       
CONECT    9    4    7   19                                                  
CONECT   10    8   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   19   20                                                  
CONECT   15    8                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    9   14                                                       
CONECT   20   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0032959
HETATM    1  C1  UNL     1      -1.253   2.645  -2.432  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.007   2.505  -1.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.772   1.128  -0.589  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.976   0.241  -0.888  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.225   0.804  -0.258  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.425  -0.039  -0.530  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.296  -1.446  -0.007  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.092  -1.485   1.483  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.383   0.601  -1.163  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.307   0.301  -0.197  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.700  -1.009  -0.281  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.530  -1.442   0.710  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.182  -2.743   0.218  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.887  -2.410  -0.959  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.617  -0.521   1.109  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.036  -0.871   2.406  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.309   0.933   0.993  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.451   1.399   1.981  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.580   1.140  -0.337  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.307   2.459  -0.582  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.292   1.805  -3.114  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.427   3.629  -2.851  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.978   3.363  -0.496  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.712   1.197   0.514  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.770  -0.758  -0.479  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.096   0.154  -1.981  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.096   0.961   0.819  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.395   1.799  -0.713  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.552  -0.121  -1.635  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.330   0.402  -0.101  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.238  -1.969  -0.241  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.440  -1.954  -0.540  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.120  -2.019   1.690  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.867  -2.105   1.976  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.084  -0.465   1.934  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.901   0.554   0.810  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.935  -1.725   1.614  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.950  -3.101   0.929  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.454  -3.534   0.052  1.00  0.00           H  
HETATM   40  H20 UNL     1       4.150  -3.191  -1.472  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.516  -0.720   0.459  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.881  -0.457   2.647  1.00  0.00           H  
HETATM   43  H23 UNL     1       4.263   1.503   0.991  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.800   1.342   2.884  1.00  0.00           H  
HETATM   45  H25 UNL     1       3.229   0.660  -1.103  1.00  0.00           H  
HETATM   46  H26 UNL     1       2.073   2.560  -1.530  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    9   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8   33   34   35
CONECT    9   10
CONECT   10   11   19   36
CONECT   11   12
CONECT   12   13   15   37
CONECT   13   14   38   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   19   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   46
END

HMDB0032959
     RDKit          3D
1-Octen-3-yl glucoside
 46 46  0  0  0  0  0  0  0  0999 V2000
   -1.2533    2.6453   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    2.5048   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.1277   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.2411   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    0.8038   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.0388   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.4458   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.4845    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.6015   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.3014   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.0092   -0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.4422    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -2.7427    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.4097   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -0.5207    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.8713    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.9329    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.3987    1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.1398   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    2.4593   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    1.8050   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    3.6290   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    3.3627   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.1965    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.7585   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.1540   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    0.9608    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    1.7986   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -0.1207   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.4025   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.9693   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.9542   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -2.0189    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -2.1055    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -0.4645    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.5544    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -1.7253    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -3.1007    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -3.5345    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.1909   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.7201    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   -0.4573    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.5031    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.3421    2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.6601   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    2.5601   -1.5299 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1,1-Triethoxy-ethane	HMDB
1,1,1-Triethoxyethane	HMDB
ETHANE,1,1,1-triethoxy orthoacetIC ACID,triethyl ester	HMDB
Ethyl orthoacetate	HMDB
Orthoacetic acid, triethyl ester	HMDB
Orthoacetic acid, triethyl ester (8ci)	HMDB
Triethyl orthoacetate	HMDB

Chemical Formula

C₁₄H₂₆O₆

Average Molecular Weight

290.3526

Monoisotopic Molecular Weight

290.172938564

IUPAC Name

2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol

CAS Registry Number

209863-00-3

SMILES

CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3

InChI Key

MPSRBJBPHXIOFN-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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: HMDB0032959)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032959)

Source

Endogenous

Endogenous (HMDB: HMDB0032959)

Plant

Plant (HMDB: HMDB0032959)

Animal

Animal (HMDB: HMDB0032959)

Exogenous

Food

Food (HMDB: HMDB0032959)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032959)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032959)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032959)

Lipid metabolism pathway (HMDB: HMDB0032959)

Cellular process

Cell signaling (HMDB: HMDB0032959)

Biochemical process

Lipid transport (HMDB: HMDB0032959)

Role

Biological role

Energy source (HMDB: HMDB0032959)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032959)

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	27.3 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.71	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.58 m³·mol⁻¹	ChemAxon
Polarizability	31.55 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]+	170.87	31661259
DarkChem	[M-H]-	168.714	31661259
DeepCCS	[M+H]+	173.545	30932474
DeepCCS	[M-H]-	171.187	30932474
DeepCCS	[M-2H]-	204.087	30932474
DeepCCS	[M+Na]+	179.777	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Octen-3-yl glucoside	CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C	2741.7	Standard polar	33892256
1-Octen-3-yl glucoside	CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C	2252.8	Standard non polar	33892256
1-Octen-3-yl glucoside	CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C	2157.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Octen-3-yl glucoside,1TMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2245.1	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TMS,isomer #2	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2226.0	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TMS,isomer #3	C=CC(CCCCC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2214.0	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TMS,isomer #4	C=CC(CCCCC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2224.5	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2240.2	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #2	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2233.0	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #3	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2234.1	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #4	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2224.4	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #5	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2238.3	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TMS,isomer #6	C=CC(CCCCC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2215.3	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2231.3	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TMS,isomer #2	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2227.7	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TMS,isomer #3	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2211.1	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TMS,isomer #4	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2220.0	Semi standard non polar	33892256
1-Octen-3-yl glucoside,4TMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2218.9	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TBDMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2496.4	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TBDMS,isomer #2	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2480.2	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TBDMS,isomer #3	C=CC(CCCCC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2463.2	Semi standard non polar	33892256
1-Octen-3-yl glucoside,1TBDMS,isomer #4	C=CC(CCCCC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2479.7	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2724.6	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #2	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2700.7	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #3	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2719.7	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #4	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2713.4	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #5	C=CC(CCCCC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2720.3	Semi standard non polar	33892256
1-Octen-3-yl glucoside,2TBDMS,isomer #6	C=CC(CCCCC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2714.1	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TBDMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2930.6	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TBDMS,isomer #2	C=CC(CCCCC)OC1OC(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	2938.1	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TBDMS,isomer #3	C=CC(CCCCC)OC1OC(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	2916.4	Semi standard non polar	33892256
1-Octen-3-yl glucoside,3TBDMS,isomer #4	C=CC(CCCCC)OC1OC(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	2928.0	Semi standard non polar	33892256
1-Octen-3-yl glucoside,4TBDMS,isomer #1	C=CC(CCCCC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3143.5	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 - 1-Octen-3-yl glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074r-9660000000-1a63201c7ce5320b2451	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-3200390000-ddbf5204295eb8e84860	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl glucoside 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-Octen-3-yl glucoside 10V, Positive-QTOF	splash10-01tc-0950000000-8a36bc88d7807d522c40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 20V, Positive-QTOF	splash10-01t9-3900000000-09e0b01866b24ea0f770	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 40V, Positive-QTOF	splash10-08ou-9600000000-89a5b0b679187710505d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 10V, Negative-QTOF	splash10-002r-1970000000-57eb9392d141337fff34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 20V, Negative-QTOF	splash10-004i-1910000000-79324c2216a325cae6c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 40V, Negative-QTOF	splash10-056r-9700000000-94433ee7fcbb68b75ded	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 10V, Positive-QTOF	splash10-0006-3490000000-958bcc431fa0eaf093c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 20V, Positive-QTOF	splash10-05o0-9100000000-f6b3b0887d657f059b64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 40V, Positive-QTOF	splash10-0a4l-8900000000-27b6d5c4f09eb9b2a92b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 10V, Negative-QTOF	splash10-000i-0290000000-42f2b7e4d0102c56ec63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 20V, Negative-QTOF	splash10-002r-8960000000-2985cdd21bba79d0c3cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl glucoside 40V, Negative-QTOF	splash10-0a4j-9200000000-340cbe39d1dbad61db2c	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)	2021-09-25	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

FDB010945

KNApSAcK ID

C00057241

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

73817234

PDB ID

Not Available

ChEBI ID

168990

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-Octen-3-yl glucoside (HMDB0032959)

MOL for HMDB0032959 (1-Octen-3-yl glucoside)

3D MOL for HMDB0032959 (1-Octen-3-yl glucoside)

3D SDF for HMDB0032959 (1-Octen-3-yl glucoside)

3D-SDF for HMDB0032959 (1-Octen-3-yl glucoside)

PDB for HMDB0032959 (1-Octen-3-yl glucoside)

3D PDB for HMDB0032959 (1-Octen-3-yl glucoside)

SMILES for HMDB0032959 (1-Octen-3-yl glucoside)

INCHI for HMDB0032959 (1-Octen-3-yl glucoside)

Structure for HMDB0032959 (1-Octen-3-yl glucoside)

3D Structure for HMDB0032959 (1-Octen-3-yl glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra