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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:58 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029362

Secondary Accession Numbers

HMDB29362

Metabolite Identification

Common Name

(R)-1-O-b-D-glucopyranosyl-1,3-octanediol

Description

(R)-1-O-b-D-glucopyranosyl-1,3-octanediol 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 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol.

Structure

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

HMDB0029362
     RDKit          3D
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.7932    0.4636   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.9291    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1309    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.7253    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.3197    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2812    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.7320    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.8254   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -1.4093   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3611   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7543   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.6329    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.4548    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4472    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    1.5151    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    0.2382   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    1.1743   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.2860   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.5957   -2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.0597   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.8303   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.5690   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.5625   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    1.1375   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.3889    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.7545    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.9385    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.2673    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.4092    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -1.3714    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.7690    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.1059    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.0726    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.5823    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.0298   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.6358   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2355   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.7433   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.8524   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.4255    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.5242    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.4303    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    2.2693    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.8078   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.6902   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.3646   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.1675   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.8818   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.7737   -2.9239 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
  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
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
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 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END

  Mrv0541 05061304452D          

 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
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 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>
HMDB0029362

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h9-19H,2-8H2,1H3

> <INCHI_KEY>
PDTNYXYWXDHHEM-UHFFFAOYSA-N

> <FORMULA>
C14H28O7

> <MOLECULAR_WEIGHT>
308.3679

> <EXACT_MASS>
308.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.749944123678134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.6467515726666663

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196259548512916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210526894322781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7170337527364987

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
74.5781

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029362
     RDKit          3D
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.7932    0.4636   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.9291    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1309    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.7253    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.3197    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2812    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.7320    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.8254   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -1.4093   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3611   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7543   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.6329    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.4548    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4472    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    1.5151    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    0.2382   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    1.1743   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.2860   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.5957   -2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.0597   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.8303   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.5690   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.5625   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    1.1375   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.3889    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.7545    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.9385    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.2673    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.4092    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -1.3714    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.7690    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.1059    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.0726    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.5823    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.0298   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.6358   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2355   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.7433   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.8524   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.4255    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.5242    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.4303    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    2.2693    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.8078   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.6902   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.3646   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.1675   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.8818   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.7737   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13 14  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
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 20 11  1  0
  1 22  1  0
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  4 29  1  0
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  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
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 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
 21 49  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    HMDB0029362
HETATM    1  C1  UNL     1       5.793   0.464  -0.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.631   0.929   0.765  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.174  -0.131   1.720  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.836  -0.725   1.355  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.747   0.320   1.331  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.414  -0.281   0.973  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.443   0.732   0.974  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.496  -0.825  -0.438  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.117  -1.409  -0.731  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.786  -0.361  -0.611  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.102  -0.754  -0.855  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.798  -0.633   0.326  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.625   0.455   0.404  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.259   0.447   1.793  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.115   1.515   1.965  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.732   0.238  -0.607  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.738   1.174  -0.514  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.108   0.286  -1.976  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.326   1.596  -2.464  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.675  -0.060  -2.022  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.453  -0.830  -3.188  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.838   0.569  -1.233  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.209  -0.562  -0.730  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.514   1.137  -1.148  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.578   1.389   1.092  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.875   1.754   0.774  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.930  -0.939   1.729  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.101   0.267   2.746  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.570  -1.409   2.217  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.881  -1.371   0.479  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.680   0.769   2.347  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.954   1.106   0.566  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.170  -1.073   1.704  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.845   1.582   1.281  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.720  -0.030  -1.170  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.208  -1.636  -0.577  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.108  -2.235  -0.056  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.114  -1.743  -1.804  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.054  -1.852  -1.088  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.130   1.426   0.281  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.811  -0.524   1.937  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.432   0.430   2.532  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.830   2.269   1.387  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.093  -0.808  -0.447  1.00  0.00           H  
HETATM   45  H24 UNL     1      -6.598   0.690  -0.724  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.742  -0.365  -2.633  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.730   2.167  -1.898  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.084   0.882  -2.201  1.00  0.00           H  
HETATM   49  H28 UNL     1      -2.511  -1.774  -2.924  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    8   33
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   20   39
CONECT   12   13
CONECT   13   14   16   40
CONECT   14   15   41   42
CONECT   15   43
CONECT   16   17   18   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   48
CONECT   21   49
END

HMDB0029362
     RDKit          3D
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol
 49 49  0  0  0  0  0  0  0  0999 V2000
    5.7932    0.4636   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.9291    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.1309    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.7253    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.3197    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.2812    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.7320    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -0.8254   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -1.4093   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3611   -0.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.7543   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.6329    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.4548    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.4472    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    1.5151    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    0.2382   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    1.1743   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.2860   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.5957   -2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.0597   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.8303   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.5690   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.5625   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    1.1375   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.3889    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.7545    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.9385    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.2673    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.4092    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -1.3714    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.7690    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.1059    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.0726    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.5823    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.0298   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.6358   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.2355   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.7433   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.8524   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.4255    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -0.5242    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.4303    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    2.2693    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -0.8078   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.6902   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.3646   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    2.1675   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.8818   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.7737   -2.9239 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
  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
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 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
 21 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₈O₇

Average Molecular Weight

308.3679

Monoisotopic Molecular Weight

308.18350325

IUPAC Name

2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol

CAS Registry Number

120727-21-1

SMILES

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

InChI Identifier

InChI=1S/C14H28O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h9-19H,2-8H2,1H3

InChI Key

PDTNYXYWXDHHEM-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
Fatty alcohol
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: HMDB0029362)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029362)

Source

Endogenous

Endogenous (HMDB: HMDB0029362)

Plant

Plant (HMDB: HMDB0029362)

Animal

Animal (HMDB: HMDB0029362)

Exogenous

Food

Food (HMDB: HMDB0029362)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0029362)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029362)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029362)

Lipid metabolism pathway (HMDB: HMDB0029362)

Cellular process

Cell signaling (HMDB: HMDB0029362)

Biochemical process

Lipid transport (HMDB: HMDB0029362)

Role

Biological role

Energy source (HMDB: HMDB0029362)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029362)

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	30.1 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.65	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	74.58 m³·mol⁻¹	ChemAxon
Polarizability	33.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.007	31661259
DarkChem	[M-H]-	169.33	31661259
DeepCCS	[M+H]+	178.961	30932474
DeepCCS	[M-H]-	176.411	30932474
DeepCCS	[M-2H]-	209.65	30932474
DeepCCS	[M+Na]+	186.063	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O	3524.6	Standard polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O	2587.5	Standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O	2499.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TMS,isomer #1	CCCCCC(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2551.1	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TMS,isomer #2	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2574.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TMS,isomer #3	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2540.1	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TMS,isomer #4	CCCCCC(O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2517.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TMS,isomer #5	CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2535.1	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2550.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2537.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #2	CCCCCC(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2537.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #3	CCCCCC(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2518.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #4	CCCCCC(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2526.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2558.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #6	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2549.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2550.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #8	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2526.1	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TMS,isomer #9	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2526.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2507.3	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2551.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #2	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2496.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #3	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2509.6	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #4	CCCCCC(CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2498.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #5	CCCCCC(CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2512.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #6	CCCCCC(CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2511.3	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2544.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #8	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2552.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TMS,isomer #9	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2544.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TMS,isomer #1	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	2497.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TMS,isomer #2	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	2543.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TMS,isomer #3	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	2494.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TMS,isomer #4	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	2479.3	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TMS,isomer #5	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	2593.8	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,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	2569.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TBDMS,isomer #1	CCCCCC(CCOC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2794.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TBDMS,isomer #2	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2779.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TBDMS,isomer #3	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2778.6	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TBDMS,isomer #4	CCCCCC(O)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2762.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,1TBDMS,isomer #5	CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2779.3	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3002.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,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	2988.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #2	CCCCCC(CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3003.4	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #3	CCCCCC(CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2975.6	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #4	CCCCCC(CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3001.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2996.3	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #6	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2972.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2986.5	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #8	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2975.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,2TBDMS,isomer #9	CCCCCC(O)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2982.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #1	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	3207.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,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	3193.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #2	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	3183.6	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #3	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	3205.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #4	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	3189.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #5	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	3213.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #6	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	3214.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #7	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	3198.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #8	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	3217.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,3TBDMS,isomer #9	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	3208.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TBDMS,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)O[Si](C)(C)C(C)(C)C	3405.2	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TBDMS,isomer #2	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	3449.0	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TBDMS,isomer #3	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	3408.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TBDMS,isomer #4	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	3402.7	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,4TBDMS,isomer #5	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	3428.9	Semi standard non polar	33892256
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol,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	3624.3	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 - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6590000000-758bb120337b902a7a30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol GC-MS (5 TMS) - 70eV, Positive	splash10-0udi-2211159000-6136f2431abb0811d77d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 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 - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 10V, Positive-QTOF	splash10-052f-1694000000-c31448f15cd4e72b251a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 20V, Positive-QTOF	splash10-01ta-2910000000-d9e07b85f2a73d0c4160	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 40V, Positive-QTOF	splash10-00bd-9710000000-3170ac9a4377fd0a051b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 10V, Negative-QTOF	splash10-0a4i-3938000000-b3bab986811f05b487b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 20V, Negative-QTOF	splash10-03fr-3920000000-eaa2026297a8cd33163b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 40V, Negative-QTOF	splash10-052g-9400000000-27c757794a6defa1f365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 10V, Negative-QTOF	splash10-0a4i-0019000000-e16f9985ea10524634a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 20V, Negative-QTOF	splash10-0a4r-8986000000-f43d64e2d916cf83e876	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 40V, Negative-QTOF	splash10-0a6u-9400000000-cc986338ef62694d0fd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 10V, Positive-QTOF	splash10-0btc-1977000000-fd941966694725b724ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 20V, Positive-QTOF	splash10-05bf-9500000000-e26c06d0e1b50dc50787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 40V, Positive-QTOF	splash10-052f-9100000000-4596f12508a5e2229bbf	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

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

FDB000427

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

14213498

PDB ID

Not Available

ChEBI ID

168463

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 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol (HMDB0029362)

MOL for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

3D MOL for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

3D SDF for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

3D-SDF for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

PDB for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

3D PDB for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

SMILES for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

INCHI for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

Structure for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

3D Structure for HMDB0029362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra