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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

HMDB0032958

Secondary Accession Numbers

HMDB32958

Metabolite Identification

Common Name

(S)-3-Octanol glucoside

Description

(S)-3-Octanol 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 (S)-3-Octanol glucoside.

Structure

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

HMDB0032958
     RDKit          3D
(S)-3-Octanol glucoside
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.5494    1.0853   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.4427   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.5655   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.8055   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.0861   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0788    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.2747    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.1038    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.6455    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1105    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.2821    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.0722    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.1181    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.6883    4.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.9171    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.0126    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.3469   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.8747   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.1282   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.4231   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    1.5508   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.0034   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.4599   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    1.2457   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.4998   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.8459   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4831   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5152   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.8644   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.2540   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.1154   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.1470    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.4597    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -1.2776    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.0523    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.0692    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.7168    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1995    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    1.1103    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.2762    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.1630    3.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.1460    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.4759    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -1.9671    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.0894    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -2.8386   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.7472   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.2507   -1.9061 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  1  0
  7  8  1  0
  6  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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  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  1  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>
HMDB0032958

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3

> <INCHI_KEY>
UZTJHMFXKSHSMS-UHFFFAOYSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03028345511835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8627210500000001

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200095923741404

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21057647259276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541517463

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.69300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032958
     RDKit          3D
(S)-3-Octanol glucoside
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.5494    1.0853   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.4427   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.5655   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.8055   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.0861   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0788    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.2747    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.1038    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.6455    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1105    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.2821    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.0722    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.1181    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.6883    4.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.9171    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.0126    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.3469   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.8747   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.1282   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.4231   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    1.5508   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.0034   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.4599   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    1.2457   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.4998   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.8459   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4831   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5152   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.8644   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.2540   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.1154   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.1470    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.4597    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -1.2776    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.0523    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.0692    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.7168    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1995    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    1.1103    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.2762    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.1630    3.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.1460    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.4759    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -1.9671    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.0894    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -2.8386   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.7472   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.2507   -1.9061 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  1  0
  7  8  1  0
  6  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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  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    HMDB0032958
HETATM    1  C1  UNL     1       5.549   1.085  -1.996  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.513   1.443  -3.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.282   0.565  -2.852  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.704   0.805  -1.454  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.487  -0.086  -1.308  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.851   0.079   0.030  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.818  -0.275   1.146  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.164  -0.104   2.497  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.327  -0.645   0.124  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.447   0.111   0.376  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.978  -0.282   1.605  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.319   0.072   1.726  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.745  -0.118   3.163  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.971   0.688   4.004  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.131  -0.917   0.880  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.383  -2.013   1.705  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.277  -1.347  -0.292  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.996  -1.875  -1.333  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.451  -0.128  -0.724  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.861  -0.423  -1.932  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.242   1.551  -1.037  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.616   0.003  -1.835  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.534   1.460  -2.359  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.883   1.246  -4.074  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.197   2.500  -2.936  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.541   0.846  -3.625  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.539  -0.483  -3.002  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.508   0.515  -0.748  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.398   1.864  -1.365  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.779   0.254  -2.092  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.773  -1.115  -1.540  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.599   1.147   0.181  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.650   0.460   1.101  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.255  -1.278   1.014  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.977   0.052   3.233  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.685  -1.069   2.755  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.430   0.717   2.481  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.249   1.199   0.452  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.529   1.110   1.451  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.797   0.276   3.254  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.763  -1.163   3.481  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.245   1.146   3.510  1.00  0.00           H  
HETATM   43  H23 UNL     1      -5.083  -0.476   0.595  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.274  -1.967   2.086  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.533  -2.089   0.070  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.191  -2.839  -1.116  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.113   0.747  -0.888  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.313  -1.251  -1.906  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    9   32
CONECT    7    8   33   34
CONECT    8   35   36   37
CONECT    9   10
CONECT   10   11   19   38
CONECT   11   12
CONECT   12   13   15   39
CONECT   13   14   40   41
CONECT   14   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47
CONECT   20   48
END

HMDB0032958
     RDKit          3D
(S)-3-Octanol glucoside
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.5494    1.0853   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.4427   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    0.5655   -2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.8055   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.0861   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0788    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.2747    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.1038    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.6455    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.1105    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.2821    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.0722    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.1181    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.6883    4.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.9171    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -2.0126    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.3469   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.8747   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -0.1282   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.4231   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    1.5508   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    0.0034   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.4599   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    1.2457   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.4998   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.8459   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4831   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5152   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.8644   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.2540   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.1154   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.1470    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.4597    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -1.2776    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.0523    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -1.0692    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.7168    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1995    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    1.1103    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.2762    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.1630    3.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.1460    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.4759    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -1.9671    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.0894    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -2.8386   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.7472   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.2507   -1.9061 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  1  0
  7  8  1  0
  6  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
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₈O₆

Average Molecular Weight

292.3685

Monoisotopic Molecular Weight

292.188588628

IUPAC Name

2-(hydroxymethyl)-6-(octan-3-yloxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(octan-3-yloxy)oxane-3,4,5-triol

CAS Registry Number

129742-31-0

SMILES

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

InChI Identifier

InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3

InChI Key

UZTJHMFXKSHSMS-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: HMDB0032958)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032958)

Source

Endogenous

Endogenous (HMDB: HMDB0032958)

Plant

Plant (HMDB: HMDB0032958)

Animal

Animal (HMDB: HMDB0032958)

Exogenous

Food

Food (HMDB: HMDB0032958)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032958)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032958)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032958)

Lipid metabolism pathway (HMDB: HMDB0032958)

Cellular process

Cell signaling (HMDB: HMDB0032958)

Biochemical process

Lipid transport (HMDB: HMDB0032958)

Role

Biological role

Energy source (HMDB: HMDB0032958)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032958)

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	24.8 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.86	ChemAxon
logS	-1.1	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	72.69 m³·mol⁻¹	ChemAxon
Polarizability	32.03 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]+	171.091	31661259
DarkChem	[M-H]-	168.097	31661259
DeepCCS	[M+H]+	177.176	30932474
DeepCCS	[M-H]-	174.628	30932474
DeepCCS	[M-2H]-	208.128	30932474
DeepCCS	[M+Na]+	184.467	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	174.1	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.	3.42 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1995 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2036.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	443.9 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	475.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	887.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.2 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	1315.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	138.9 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	19.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Octanol glucoside	CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O	3264.4	Standard polar	33892256
(S)-3-Octanol glucoside	CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O	2306.9	Standard non polar	33892256
(S)-3-Octanol glucoside	CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O	2167.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Octanol glucoside,1TMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2263.4	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TMS,isomer #2	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2244.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TMS,isomer #3	CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2225.6	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TMS,isomer #4	CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2238.1	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2251.1	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #2	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2247.4	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #3	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2250.3	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #4	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2232.4	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #5	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2245.9	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TMS,isomer #6	CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2233.5	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2243.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TMS,isomer #2	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2241.6	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TMS,isomer #3	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2229.7	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TMS,isomer #4	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2231.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,4TMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2248.3	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TBDMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2510.9	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TBDMS,isomer #2	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2494.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TBDMS,isomer #3	CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2474.7	Semi standard non polar	33892256
(S)-3-Octanol glucoside,1TBDMS,isomer #4	CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2494.5	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #1	CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2740.4	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #2	CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2714.7	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #3	CCCCCC(CC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2737.0	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #4	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2717.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #5	CCCCCC(CC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2738.1	Semi standard non polar	33892256
(S)-3-Octanol glucoside,2TBDMS,isomer #6	CCCCCC(CC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2728.5	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TBDMS,isomer #1	CCCCCC(CC)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	2945.5	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TBDMS,isomer #2	CCCCCC(CC)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	2961.8	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TBDMS,isomer #3	CCCCCC(CC)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	2940.1	Semi standard non polar	33892256
(S)-3-Octanol glucoside,3TBDMS,isomer #4	CCCCCC(CC)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	2947.7	Semi standard non polar	33892256
(S)-3-Octanol glucoside,4TBDMS,isomer #1	CCCCCC(CC)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	3163.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Octanol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-5590000000-43e3902f7ec8618fa03a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Octanol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2100390000-a9029ddb8519a5d900b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Octanol 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 - (S)-3-Octanol glucoside 10V, Positive-QTOF	splash10-01qc-0950000000-f94bcc19f9e491f27452	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Positive-QTOF	splash10-01q9-2900000000-3900a030ea4a4ab4a4f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Positive-QTOF	splash10-03l3-9700000000-0581d94e2cb5b14fdcca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Negative-QTOF	splash10-002f-1970000000-14a15780d3ec4d3d9cd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Negative-QTOF	splash10-004i-1910000000-af2eece296669cc239f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Negative-QTOF	splash10-056r-9700000000-34cecf3e7952427d3b9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Positive-QTOF	splash10-0006-2390000000-c9d29d18a81bf657511f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Positive-QTOF	splash10-059x-9400000000-8764088788e488af57d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Positive-QTOF	splash10-0a4l-6900000000-476bf97cbeb508c03339	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 10V, Negative-QTOF	splash10-0006-0290000000-70ea3447c38b4dd9d627	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 20V, Negative-QTOF	splash10-004r-4970000000-f0a301eab3bfd1c54f55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Octanol glucoside 40V, Negative-QTOF	splash10-0aba-9400000000-b0c7716d48977da05476	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010944

KNApSAcK ID

Not Available

Chemspider ID

11294601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22269604

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 (S)-3-Octanol glucoside (HMDB0032958)

MOL for HMDB0032958 ((S)-3-Octanol glucoside)

3D MOL for HMDB0032958 ((S)-3-Octanol glucoside)

3D SDF for HMDB0032958 ((S)-3-Octanol glucoside)

3D-SDF for HMDB0032958 ((S)-3-Octanol glucoside)

PDB for HMDB0032958 ((S)-3-Octanol glucoside)

3D PDB for HMDB0032958 ((S)-3-Octanol glucoside)

SMILES for HMDB0032958 ((S)-3-Octanol glucoside)

INCHI for HMDB0032958 ((S)-3-Octanol glucoside)

Structure for HMDB0032958 ((S)-3-Octanol glucoside)

3D Structure for HMDB0032958 ((S)-3-Octanol glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra